N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 581263
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OCC)C)c1cc(ncc1)NC
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)c1ccnc(c1)NC)C)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-4-23-15-6-5-14(18)9-13(15)11-21(3)17(22)12-7-8-20-16(10-12)19-2/h5-10H,4,11H2,1-3H3,(H,19,20)
• InChIKey: NJWGHWXXEQMNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methyl-2-(methylamino)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5596724
• LogD (pH = 7.4): 2.6472082
• Log P: 2.6484559
• 摩尔折射率: 93.9094 cm^3
• 极化性: 34.750244 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.01
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6