N-(6-ethylpyridin-2-yl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide

• ChemBase编号: 693094
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(Cc2cc(C(=O)Nc3nc(ccc3)CC)ccc2)CCC(=O)NCC1C
• Canonical SMILES: CCc1cccc(n1)NC(=O)c1cccc(c1)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C21H26N4O2/c1-3-18-8-5-9-19(23-18)24-21(27)17-7-4-6-16(12-17)14-25-11-10-20(26)22-13-15(25)2/h4-9,12,15H,3,10-11,13-14H2,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: SULHQJSKCLUTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-ethylpyridin-2-yl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide
• IUPAC传统名: N-(6-ethylpyridin-2-yl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide
• 别名: N-(6-ethylpyridin-2-yl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.985341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38552928
• LogD (pH = 7.4): 2.0998104
• Log P: 2.591998
• 摩尔折射率: 107.4619 cm^3
• 极化性: 40.538624 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.18
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5