N-({7-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 381437
• 分子式: C27H24ClN3O4
• 平均质量: 489.95016
• 单一同位素质量: 489.14553394
• SMILES: N1(C(=O)/C=C/c2ccc(Cl)cc2)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H24ClN3O4/c1-17-23(14-30-27(33)19-5-8-24-25(12-19)35-16-34-24)22-10-11-31(15-20(22)13-29-17)26(32)9-4-18-2-6-21(28)7-3-18/h2-9,12-13H,10-11,14-16H2,1H3,(H,30,33)/b9-4+
• InChIKey: VRIBCENKHREUKY-RUDMXATFSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({7-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({7-[(2E)-3-(4-chlorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.52445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3098266
• LogD (pH = 7.4): 3.4779499
• Log P: 3.4806228
• 摩尔折射率: 134.1917 cm^3
• 极化性: 50.75094 Å^3
• 极化表面积: 80.76 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: 3.89
• LOG S: -6.89
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5