3-[(3-carbamoylphenyl)methyl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 656963
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C21H25N3O3/c1-2-27-19-9-4-3-8-18(19)23-21(26)24-11-10-16(14-24)12-15-6-5-7-17(13-15)20(22)25/h3-9,13,16H,2,10-12,14H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: VRWNUAZXVXZIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-carbamoylphenyl)methyl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-[(3-carbamoylphenyl)methyl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide
• 别名: 3-[3-(aminocarbonyl)benzyl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8766575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.723682
• LogD (pH = 7.4): 2.723669
• Log P: 2.7236826
• 摩尔折射率: 106.3899 cm^3
• 极化性: 39.767094 Å^3
• 极化表面积: 84.66 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.87
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6