N'-(2-ethoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanediamide

• ChemBase编号: 526832
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(Nc1c(OCC)cccc1)CC(=O)NCCC1N(CCC1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCC1CCCN1C
• InChI: InChI=1S/C18H27N3O3/c1-3-24-16-9-5-4-8-15(16)20-18(23)13-17(22)19-11-10-14-7-6-12-21(14)2/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: GLEJYOHZVWDGSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.165702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0771618
• LogD (pH = 7.4): -0.67877275
• Log P: 1.2632235
• 摩尔折射率: 95.2915 cm^3
• 极化性: 36.31133 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.46
• LOG S: -2.88
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8