4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(3-ethylphenyl)benzamide

• ChemBase编号: 445987
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(Nc1cc(ccc1)CC)c1ccc(CN2CC(NC(=O)C)CC2)cc1
• Canonical SMILES: CCc1cccc(c1)NC(=O)c1ccc(cc1)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C22H27N3O2/c1-3-17-5-4-6-20(13-17)24-22(27)19-9-7-18(8-10-19)14-25-12-11-21(15-25)23-16(2)26/h4-10,13,21H,3,11-12,14-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: HGVZPCYAQTYRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(3-ethylphenyl)benzamide
• IUPAC传统名: 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(3-ethylphenyl)benzamide
• 别名: 4-{[3-(acetylamino)pyrrolidin-1-yl]methyl}-N-(3-ethylphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.299648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5627614
• LogD (pH = 7.4): 2.3130572
• Log P: 2.934582
• 摩尔折射率: 109.7366 cm^3
• 极化性: 41.438366 Å^3
• 极化表面积: 61.44 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: 2.82
• LOG S: -4.28
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6