N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 433895
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N(C(c1ncccc1C)C1CC1)C(=O)c1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C21H23N3O2/c1-14-4-2-12-22-19(14)20(15-6-7-15)23-21(26)16-8-10-17(11-9-16)24-13-3-5-18(24)25/h2,4,8-12,15,20H,3,5-7,13H2,1H3,(H,23,26)
• InChIKey: YSUTWGLHXXZBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4-(2-oxopyrrolidin-1-yl)benzamide

理论计算性质

JChem

• 摩尔折射率: 99.5693 cm^3
• 极化性: 38.086563 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.866555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4241927
• LogD (pH = 7.4): 2.469951
• Log P: 2.4705691

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.25