N-(5-cyanopyridin-2-yl)-4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide

• ChemBase编号: 339826
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(CCC(=O)NCC1C)Cc1ccc(C(=O)Nc2ncc(C#N)cc2)cc1
• Canonical SMILES: N#Cc1ccc(nc1)NC(=O)c1ccc(cc1)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C20H21N5O2/c1-14-11-23-19(26)8-9-25(14)13-15-2-5-17(6-3-15)20(27)24-18-7-4-16(10-21)12-22-18/h2-7,12,14H,8-9,11,13H2,1H3,(H,23,26)(H,22,24,27)
• InChIKey: JDJQMEIPBFHRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyanopyridin-2-yl)-4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide
• IUPAC传统名: N-(5-cyanopyridin-2-yl)-4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide
• 别名: N-(5-cyanopyridin-2-yl)-4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.590057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.130413
• LogD (pH = 7.4): 0.63924634
• Log P: 1.6161883
• 摩尔折射率: 103.9651 cm^3
• 极化性: 38.769993 Å^3
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.29
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 4