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

• ChemBase编号: 348001
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1cc(OC)ccc1)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H31N3O6/c1-18(22-9-6-14-36-22)28(2)27(33)26-21-10-11-29(12-13-30(21)25(32)17-23(26)35-4)24(31)16-19-7-5-8-20(15-19)34-3/h5-9,14-15,17-18H,10-13,16H2,1-4H3
• InChIKey: NENXYNBIBONWES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8870147
• LogD (pH = 7.4): 0.8870169
• Log P: 0.88701695
• 摩尔折射率: 136.0649 cm^3
• 极化性: 51.183292 Å^3
• 极化表面积: 92.53 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: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.43
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5