N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 442603
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: N(C(=O)c1nc2ncccc2cc1)(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccc2c(n1)nccc2)Cc1cccnc1
• InChI: InChI=1S/C23H20N4O2/c1-29-21-9-3-2-7-19(21)16-27(15-17-6-4-12-24-14-17)23(28)20-11-10-18-8-5-13-25-22(18)26-20/h2-14H,15-16H2,1H3
• InChIKey: WDFKNVJAMXDPSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9234252
• LogD (pH = 7.4): 2.9946685
• Log P: 2.995678
• 摩尔折射率: 111.4265 cm^3
• 极化性: 42.703438 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.54
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6