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

• ChemBase编号: 782010
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cn(nc1)c1ccccc1)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C27H29N5O4/c1-19(23-9-6-14-36-23)29-27(34)26-22-10-11-30(12-13-31(22)25(33)15-24(26)35-2)17-20-16-28-32(18-20)21-7-4-3-5-8-21/h3-9,14-16,18-19H,10-13,17H2,1-2H3,(H,29,34)
• InChIKey: PSYMNPWLCMKYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(1-phenylpyrazol-4-yl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-7-oxo-3-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 12.866255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17849943
• LogD (pH = 7.4): 1.4562045
• Log P: 1.5700696
• 摩尔折射率: 138.6862 cm^3
• 极化性: 52.33915 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.26
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 6