3-[(4-fluoro-3-methoxyphenyl)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编号: 372308
• 分子式: C26H30FN3O5
• 平均质量: 483.5319032
• 单一同位素质量: 483.2169493
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(c(cc1)F)OC)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C26H30FN3O5/c1-17(21-6-5-13-35-21)28(2)26(32)25-20-9-10-29(11-12-30(20)24(31)15-23(25)34-4)16-18-7-8-19(27)22(14-18)33-3/h5-8,13-15,17H,9-12,16H2,1-4H3
• InChIKey: YZRGUAMWZDMNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluoro-3-methoxyphenyl)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传统名: 3-[(4-fluoro-3-methoxyphenyl)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
• 别名: 3-(4-fluoro-3-methoxybenzyl)-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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48247445
• LogD (pH = 7.4): 1.6164173
• Log P: 1.6929579
• 摩尔折射率: 131.9008 cm^3
• 极化性: 49.32921 Å^3
• 极化表面积: 75.46 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: 2.7
• LOG S: -2.97
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5