N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(pyridin-4-yl)propanamide

• ChemBase编号: 781112
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: c1(CN(C(=O)CCc2ccncc2)C)c(ccc(c1)Cl)OCC
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)CCc1ccncc1)C)Cl
• InChI: InChI=1S/C18H21ClN2O2/c1-3-23-17-6-5-16(19)12-15(17)13-21(2)18(22)7-4-14-8-10-20-11-9-14/h5-6,8-12H,3-4,7,13H2,1-2H3
• InChIKey: ZQGKRWAHARHCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(pyridin-4-yl)propanamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methyl-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8893888
• LogD (pH = 7.4): 3.0042133
• Log P: 3.0059543
• 摩尔折射率: 92.0545 cm^3
• 极化性: 35.652115 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.79
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7