methyl 3-[(2E)-2-methylbut-2-en-1-yl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 588757
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C(=C/C)/C)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)C/C(=C/C)/C
• InChI: InChI=1S/C24H31N3O4/c1-4-18(2)17-26-11-9-20-23(24(29)30-3)21(15-22(28)27(20)13-12-26)31-14-6-8-19-7-5-10-25-16-19/h4-5,7,10,15-16H,6,8-9,11-14,17H2,1-3H3/b18-4+
• InChIKey: CTTPSSYXPIRJGN-JJPRUIFNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-2-methylbut-2-en-1-yl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2E)-2-methylbut-2-en-1-yl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2E)-2-methyl-2-buten-1-yl]-7-oxo-9-[3-(3-pyridinyl)propoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.057966765
• LogD (pH = 7.4): 1.8690284
• Log P: 2.1222537
• 摩尔折射率: 123.2697 cm^3
• 极化性: 46.35618 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.41
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8