3-[(5-ethylfuran-2-yl)methyl]-9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 358203
• Molecular Formular: C23H29N5O5
• Molecular Mass: 455.50686
• Monoisotopic Mass: 455.21686905
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1oc(cc1)CC)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)Cc1ccc(o1)CC
• InChI: InChI=1S/C23H29N5O5/c1-5-16-6-7-17(32-16)13-27-9-8-19-22(20(31-4)12-21(29)28(19)11-10-27)23(30)26(3)14-18-15(2)24-33-25-18/h6-7,12H,5,8-11,13-14H2,1-4H3
• InChIKey: ZJFDUOUUYKVMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-ethylfuran-2-yl)methyl]-9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[(5-ethylfuran-2-yl)methyl]-9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-[(5-ethyl-2-furyl)methyl]-9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8024439
• LogD (pH = 7.4): -0.36551347
• Log P: -0.18487681
• Molar Refractivity: 124.916 cm^3
• Polarizability: 45.831913 Å^3
• Polar Surface Area: 105.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.66
• LOG S: -1.81
• Polar Surface Area: 106.84 Å^2
• Rotatable Bonds: 5