N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 386674
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(N(Cc1ccc(cc1)OCC)CCOC)C1CNCC1
• Canonical SMILES: COCCN(C(=O)C1CNCC1)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C17H26N2O3/c1-3-22-16-6-4-14(5-7-16)13-19(10-11-21-2)17(20)15-8-9-18-12-15/h4-7,15,18H,3,8-13H2,1-2H3
• InChIKey: UJTRSSFBNOANNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
• 别名: N-(4-ethoxybenzyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1259096
• LogD (pH = 7.4): -1.7564497
• Log P: 1.1086148
• 摩尔折射率: 86.8038 cm^3
• 极化性: 33.95569 Å^3
• 极化表面积: 50.8 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: 1.93
• LOG S: -3.08
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8