N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-methylphenyl)benzamide

• ChemBase编号: 729501
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc(c2c(C)cccc2)ccc1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C22H24N2O2/c1-15-5-2-3-8-20(15)17-6-4-7-18(12-17)22(26)23-13-16-11-21(25)24(14-16)19-9-10-19/h2-8,12,16,19H,9-11,13-14H2,1H3,(H,23,26)
• InChIKey: VQSKZXXQQPKYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-methylphenyl)benzamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-methylphenyl)benzamide
• 别名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2'-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.078091
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.806268
• LogD (pH = 7.4): 2.8062682
• Log P: 2.8062682
• 摩尔折射率: 102.6165 cm^3
• 极化性: 40.37132 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5