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

• ChemBase编号: 365636
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1cc(cc(c1)C)C)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C26H29N3O5/c1-16-12-17(2)14-19(13-16)26(32)28-8-7-20-24(22(33-4)15-23(30)29(20)10-9-28)25(31)27-18(3)21-6-5-11-34-21/h5-6,11-15,18H,7-10H2,1-4H3,(H,27,31)
• InChIKey: JCHJEJNSQZEWDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.872718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8676883
• LogD (pH = 7.4): 1.8676882
• Log P: 1.8676895
• 摩尔折射率: 130.736 cm^3
• 极化性: 48.286144 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.89
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 4