2-chloro-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 441700
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: N(C(=O)c1cc(ncc1)Cl)(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccnc(c1)Cl)Cc1cccnc1
• InChI: InChI=1S/C20H18ClN3O2/c1-26-18-7-3-2-6-17(18)14-24(13-15-5-4-9-22-12-15)20(25)16-8-10-23-19(21)11-16/h2-12H,13-14H2,1H3
• InChIKey: GCEIIYZTWFYWDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• 别名: 2-chloro-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8791385
• LogD (pH = 7.4): 2.9503808
• Log P: 2.9513903
• 摩尔折射率: 102.1705 cm^3
• 极化性: 38.68152 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: 2.63
• LOG S: -2.83
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6