N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 462542
• 分子式: C24H20FN3O2
• 平均质量: 401.4329032
• 单一同位素质量: 401.15395512
• SMILES: N(C(=O)c1nc2ncccc2cc1)(Cc1cc(F)ccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc2c(n1)nccc2)Cc1cccc(c1)F
• InChI: InChI=1S/C24H20FN3O2/c1-30-21-10-7-17(8-11-21)15-28(16-18-4-2-6-20(25)14-18)24(29)22-12-9-19-5-3-13-26-23(19)27-22/h2-14H,15-16H2,1H3
• InChIKey: IZVBINANWLQNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,8-naphthyridine-2-carboxamide
• 别名: N-(3-fluorobenzyl)-N-(4-methoxybenzyl)-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.35605
• LogD (pH = 7.4): 4.3560524
• Log P: 4.3560524
• 摩尔折射率: 113.7998 cm^3
• 极化性: 43.246365 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.37
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6