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

• ChemBase编号: 329695
• 分子式: C27H25N3O4
• 平均质量: 455.5051
• 单一同位素质量: 455.1845063
• SMILES: N1(C(=O)c2ccc(C=C)cc2)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H25N3O4/c1-3-18-4-6-19(7-5-18)27(32)30-11-10-22-21(15-30)13-28-17(2)23(22)14-29-26(31)20-8-9-24-25(12-20)34-16-33-24/h3-9,12-13H,1,10-11,14-16H2,2H3,(H,29,31)
• InChIKey: GETRIAQRCAXBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-ethenylbenzoyl)-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-(4-ethenylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[3-methyl-7-(4-vinylbenzoyl)-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): 2.9372275
• LogD (pH = 7.4): 3.1053498
• Log P: 3.1080227
• 摩尔折射率: 129.3275 cm^3
• 极化性: 48.654255 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: 3.22
• LOG S: -5.93
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5