N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(pyrrolidin-1-yl)propanamide

• ChemBase编号: 584454
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CCO)C(N1CCCC1)C
• Canonical SMILES: OCCN(C(=O)C(N1CCCC1)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C18H28N2O3/c1-3-23-17-8-6-7-16(13-17)14-20(11-12-21)18(22)15(2)19-9-4-5-10-19/h6-8,13,15,21H,3-5,9-12,14H2,1-2H3
• InChIKey: HHWLDGVYHMKTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(pyrrolidin-1-yl)propanamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.57349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99953055
• LogD (pH = 7.4): 0.7694754
• Log P: 1.5166318
• 摩尔折射率: 91.8399 cm^3
• 极化性: 35.724148 Å^3
• 极化表面积: 53.01 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: 2.73
• LOG S: -3.87
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8