4-{3-[2-(2-methylphenyl)pyrrolidin-1-yl]propanamido}benzamide

• ChemBase编号: 402268
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(c2c(C)cccc2)CCC1)CCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCN1CCCC1c1ccccc1C
• InChI: InChI=1S/C21H25N3O2/c1-15-5-2-3-6-18(15)19-7-4-13-24(19)14-12-20(25)23-17-10-8-16(9-11-17)21(22)26/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H2,22,26)(H,23,25)
• InChIKey: OKMGVODSSHAYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-methylphenyl)pyrrolidin-1-yl]propanamido}benzamide
• IUPAC传统名: 4-{3-[2-(2-methylphenyl)pyrrolidin-1-yl]propanamido}benzamide
• 别名: 4-({3-[2-(2-methylphenyl)pyrrolidin-1-yl]propanoyl}amino)benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.43
• 极化表面积: 75.43 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.512892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5280299
• LogD (pH = 7.4): 0.6211466
• Log P: 2.8935668
• 摩尔折射率: 104.9928 cm^3
• 极化性: 39.400864 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6