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

• ChemBase ID: 334536
• Molecular Formular: C27H33N3O4
• Molecular Mass: 463.56862
• Monoisotopic Mass: 463.24710655
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(c(cc1)C)C)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C27H33N3O4/c1-18-8-9-21(15-19(18)2)17-29-11-10-22-26(24(33-5)16-25(31)30(22)13-12-29)27(32)28(4)20(3)23-7-6-14-34-23/h6-9,14-16,20H,10-13,17H2,1-5H3
• InChIKey: AAAZJUSBAJVANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5848643
• LogD (pH = 7.4): 2.2805526
• Log P: 2.7347698
• Molar Refractivity: 135.3036 cm^3
• Polarizability: 50.630318 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.64
• LOG S: -3.76
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 5