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

• ChemBase编号: 509787
• 分子式: C27H23N3O5
• 平均质量: 469.48862
• 单一同位素质量: 469.16377085
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4cc5c(OCO5)cc4)c(nc3)C)CC2)oc2c(c1)cccc2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C27H23N3O5/c1-16-21(13-29-26(31)18-6-7-23-24(11-18)34-15-33-23)20-8-9-30(14-19(20)12-28-16)27(32)25-10-17-4-2-3-5-22(17)35-25/h2-7,10-12H,8-9,13-15H2,1H3,(H,29,31)
• InChIKey: PIGLHXVACNWLCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1-benzofuran-2-carbonyl)-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-(1-benzofuran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-(1-benzofuran-2-ylcarbonyl)-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): 2.2796524
• LogD (pH = 7.4): 2.4477723
• Log P: 2.4504452
• 摩尔折射率: 128.3598 cm^3
• 极化性: 49.530743 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.04
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 4