1-{2-[(2-ethoxyphenyl)carbamoyl]ethyl}-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 340644
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(C(=O)NC)CN(CCC(=O)Nc2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1NC(=O)CCN1CCC(C1)C(=O)NC
• InChI: InChI=1S/C17H25N3O3/c1-3-23-15-7-5-4-6-14(15)19-16(21)9-11-20-10-8-13(12-20)17(22)18-2/h4-7,13H,3,8-12H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: MZXIETQXERPXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-ethoxyphenyl)carbamoyl]ethyl}-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{2-[(2-ethoxyphenyl)carbamoyl]ethyl}-N-methylpyrrolidine-3-carboxamide
• 别名: 1-{3-[(2-ethoxyphenyl)amino]-3-oxopropyl}-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.44612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5977848
• LogD (pH = 7.4): -1.1935334
• Log P: 0.739787
• 摩尔折射率: 90.607 cm^3
• 极化性: 34.472565 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7