N-{[7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide

• ChemBase编号: 334568
• 分子式: C27H24ClFN4O2
• 平均质量: 490.9564632
• 单一同位素质量: 490.15718193
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C27H24ClFN4O2/c1-15-21-11-18(28)7-8-24(21)32-25(15)27(35)33-10-9-19-17(14-33)12-30-16(2)22(19)13-31-26(34)20-5-3-4-6-23(20)29/h3-8,11-12,32H,9-10,13-14H2,1-2H3,(H,31,34)
• InChIKey: ZWDSECMPYHFYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide
• IUPAC传统名: N-{[7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide
• 别名: N-({7-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.969986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8562248
• LogD (pH = 7.4): 4.0243444
• Log P: 4.027018
• 摩尔折射率: 134.9007 cm^3
• 极化性: 51.176044 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 4.33
• LOG S: -8.13
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4