2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 668795
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(c(NCc2cnccc2)ccc1)C)C(=O)NCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCNC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c1-15-17(20(26)22-10-12-24-11-4-8-19(24)25)6-2-7-18(15)23-14-16-5-3-9-21-13-16/h2-3,5-7,9,13,23H,4,8,10-12,14H2,1H3,(H,22,26)
• InChIKey: WJXBJGIPMQHNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: 2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: 2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.430204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93881303
• LogD (pH = 7.4): 1.0120659
• Log P: 1.0131042
• 摩尔折射率: 102.9094 cm^3
• 极化性: 38.13006 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -1.15
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7