N'-[cyclopropyl(pyridin-2-yl)methyl]-N-(2-ethoxyphenyl)-N'-methylpropanediamide

• ChemBase编号: 618924
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N(C(C1CC1)c1ncccc1)C)CC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(C(c1ccccn1)C1CC1)C
• InChI: InChI=1S/C21H25N3O3/c1-3-27-18-10-5-4-8-16(18)23-19(25)14-20(26)24(2)21(15-11-12-15)17-9-6-7-13-22-17/h4-10,13,15,21H,3,11-12,14H2,1-2H3,(H,23,25)
• InChIKey: DYKDXZFZQNPFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[cyclopropyl(pyridin-2-yl)methyl]-N-(2-ethoxyphenyl)-N'-methylpropanediamide
• IUPAC传统名: N'-[cyclopropyl(pyridin-2-yl)methyl]-N-(2-ethoxyphenyl)-N'-methylpropanediamide
• 别名: N-[cyclopropyl(pyridin-2-yl)methyl]-N'-(2-ethoxyphenyl)-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 12.157792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5095
• LogD (pH = 7.4): 2.52335
• Log P: 2.523537
• 摩尔折射率: 103.7133 cm^3
• 极化性: 39.792206 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.96
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8