N-{[7-(3-chlorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide

• ChemBase编号: 350807
• 分子式: C24H21ClFN3O2
• 平均质量: 437.8938432
• 单一同位素质量: 437.13063283
• SMILES: N1(C(=O)c2cc(Cl)ccc2)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C24H21ClFN3O2/c1-15-21(13-28-23(30)20-7-2-3-8-22(20)26)19-9-10-29(14-17(19)12-27-15)24(31)16-5-4-6-18(25)11-16/h2-8,11-12H,9-10,13-14H2,1H3,(H,28,30)
• InChIKey: CKKLFVRHLRJBSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.173992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3240385
• LogD (pH = 7.4): 3.49216
• Log P: 3.4948337
• 摩尔折射率: 118.8955 cm^3
• 极化性: 44.233025 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 3.44
• LOG S: -6.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4