3-(2,6-dimethylhept-5-en-1-yl)-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 330514
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(CCC=C(C)C)C)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)CC(CCC=C(C)C)C
• InChI: InChI=1S/C25H35N3O4/c1-18(2)7-5-8-19(3)17-27-11-10-21-24(25(30)26-16-20-9-6-14-32-20)22(31-4)15-23(29)28(21)13-12-27/h6-7,9,14-15,19H,5,8,10-13,16-17H2,1-4H3,(H,26,30)
• InChIKey: SKFACZDQCYOVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylhept-5-en-1-yl)-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2,6-dimethylhept-5-en-1-yl)-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,6-dimethyl-5-hepten-1-yl)-N-(2-furylmethyl)-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: 13.566143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26629233
• LogD (pH = 7.4): 1.5024912
• Log P: 2.2472205
• 摩尔折射率: 128.8399 cm^3
• 极化性: 48.320354 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.8
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 8