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

• ChemBase ID: 447194
• Molecular Formular: C23H28N4O4S
• Molecular Mass: 456.55782
• Monoisotopic Mass: 456.1831264
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1oc(cc1)CC)CC2)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)Cc1ccc(o1)CC
• InChI: InChI=1S/C23H28N4O4S/c1-4-16-5-6-17(31-16)14-26-9-7-18-22(19(30-3)13-21(28)27(18)11-10-26)23(29)25(2)15-20-24-8-12-32-20/h5-6,8,12-13H,4,7,9-11,14-15H2,1-3H3
• InChIKey: PPGRSAYGGNDCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.87236553
• LogD (pH = 7.4): 0.564756
• Log P: 0.74539506
• Molar Refractivity: 125.0115 cm^3
• Polarizability: 46.698063 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.76
• LOG S: -2.59
• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 5