N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-2-methylpyrrolidine-1-carboxamide

• ChemBase编号: 394471
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N1C(CCC1)C)Nc1c(cc(C(=O)NCCOC)cc1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)N1CCCC1C
• InChI: InChI=1S/C17H25N3O3/c1-12-11-14(16(21)18-8-10-23-3)6-7-15(12)19-17(22)20-9-4-5-13(20)2/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: YNERPPUJAGCORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-2-methylpyrrolidine-1-carboxamide
• IUPAC传统名: N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-2-methylpyrrolidine-1-carboxamide
• 别名: N-(4-{[(2-methoxyethyl)amino]carbonyl}-2-methylphenyl)-2-methylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.930278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6878973
• LogD (pH = 7.4): 1.6878963
• Log P: 1.6878976
• 摩尔折射率: 91.4107 cm^3
• 极化性: 33.812885 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.71
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5