3-{[1-(4-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 818205
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C21H24N2O3/c1-14-10-18(6-7-19(14)26-2)21(25)23-9-8-16(13-23)11-15-4-3-5-17(12-15)20(22)24/h3-7,10,12,16H,8-9,11,13H2,1-2H3,(H2,22,24)
• InChIKey: RUXIYQXQXVQHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(4-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-{[1-(4-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8267708
• LogD (pH = 7.4): 2.8267715
• Log P: 2.8267715
• 摩尔折射率: 102.2212 cm^3
• 极化性: 38.34514 Å^3
• 极化表面积: 72.63 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: 1
• Log P: 2.41
• LOG S: -3.83
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5