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

• ChemBase ID: 328774
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ncccc1)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C24H28N4O4/c1-17(20-8-6-14-32-20)26(2)24(30)23-19-9-11-27(16-18-7-4-5-10-25-18)12-13-28(19)22(29)15-21(23)31-3/h4-8,10,14-15,17H,9,11-13,16H2,1-3H3
• InChIKey: SIUMUAVVGIZCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-3-(pyridin-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-3-(pyridin-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-7-oxo-3-(2-pyridinylmethyl)-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): -0.21291815
• LogD (pH = 7.4): 0.5446767
• Log P: 0.5717266
• Molar Refractivity: 122.5421 cm^3
• Polarizability: 46.217216 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.2
• LOG S: -2.18
• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 5