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

• ChemBase编号: 359817
• 分子式: C25H21ClFN3O4
• 平均质量: 481.9033432
• 单一同位素质量: 481.12046207
• SMILES: C(=O)(N1Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1)c1c(F)cccc1Cl
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1c(C)ncc2c1CCN(C2)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C25H21ClFN3O4/c1-14-18(11-29-24(31)15-5-6-21-22(9-15)34-13-33-21)17-7-8-30(12-16(17)10-28-14)25(32)23-19(26)3-2-4-20(23)27/h2-6,9-10H,7-8,11-13H2,1H3,(H,29,31)
• InChIKey: PVKFFKZURDCSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-chloro-6-fluorobenzoyl)-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-(2-chloro-6-fluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-(2-chloro-6-fluorobenzoyl)-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): 2.947272
• LogD (pH = 7.4): 3.1153944
• Log P: 3.1180673
• 摩尔折射率: 124.6624 cm^3
• 极化性: 46.79187 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.87
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4