1-{[(3,5-dimethoxyphenyl)carbamoyl]methyl}-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 505839
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C1(C(=O)NCC)CN(CC(=O)Nc2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)CC(=O)Nc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C17H25N3O4/c1-4-18-17(22)12-5-6-20(10-12)11-16(21)19-13-7-14(23-2)9-15(8-13)24-3/h7-9,12H,4-6,10-11H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: KLNPASRHQPRJOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3,5-dimethoxyphenyl)carbamoyl]methyl}-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{[(3,5-dimethoxyphenyl)carbamoyl]methyl}-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-{2-[(3,5-dimethoxyphenyl)amino]-2-oxoethyl}-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.830047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3870085
• LogD (pH = 7.4): 0.120303206
• Log P: 0.345103
• 摩尔折射率: 92.3708 cm^3
• 极化性: 35.16781 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.69
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7