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

• ChemBase编号: 364081
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1c(C)cccc1)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C27H31N3O5/c1-18-8-5-6-9-20(18)16-24(31)29-12-11-21-26(23(34-4)17-25(32)30(21)14-13-29)27(33)28(3)19(2)22-10-7-15-35-22/h5-10,15,17,19H,11-14,16H2,1-4H3
• InChIKey: BSEVCLMZDQMKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-[2-(2-methylphenyl)acetyl]-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-N-methyl-3-[2-(2-methylphenyl)acetyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-3-[(2-methylphenyl)acetyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5581074
• LogD (pH = 7.4): 1.5581095
• Log P: 1.5581096
• 摩尔折射率: 134.6429 cm^3
• 极化性: 50.410046 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.09
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 5