N'-(2-ethoxyphenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)propanediamide

• ChemBase编号: 499858
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(CC(=O)Nc1c(OCC)cccc1)N(C1CN(CC1)C)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(C1CCN(C1)C)C
• InChI: InChI=1S/C17H25N3O3/c1-4-23-15-8-6-5-7-14(15)18-16(21)11-17(22)20(3)13-9-10-19(2)12-13/h5-8,13H,4,9-12H2,1-3H3,(H,18,21)
• InChIKey: CALVKDNBAHCMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-ethoxyphenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)propanediamide
• IUPAC传统名: N'-(2-ethoxyphenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)propanediamide
• 别名: N'-(2-ethoxyphenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)malonamide

理论计算性质

JChem

• Acid pKa: 12.1594925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9019462
• LogD (pH = 7.4): -0.13958567
• Log P: 0.90957725
• 摩尔折射率: 90.6782 cm^3
• 极化性: 34.47252 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.26
• LOG S: -2.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6