2-(2-ethyl-1H-imidazol-1-yl)-N-[1-(pyridine-3-carbonyl)azepan-3-yl]acetamide

• ChemBase编号: 780003
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2cnccc2)CC(NC(=O)Cn2c(ncc2)CC)CCCC1
• Canonical SMILES: CCc1nccn1CC(=O)NC1CCCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-2-17-21-9-11-23(17)14-18(25)22-16-7-3-4-10-24(13-16)19(26)15-6-5-8-20-12-15/h5-6,8-9,11-12,16H,2-4,7,10,13-14H2,1H3,(H,22,25)
• InChIKey: HSAOIRSCCUSWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[1-(pyridine-3-carbonyl)azepan-3-yl]acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-[1-(pyridine-3-carbonyl)azepan-3-yl]acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[1-(pyridin-3-ylcarbonyl)azepan-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.860366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3984536
• LogD (pH = 7.4): 0.41360337
• Log P: 0.58894324
• 摩尔折射率: 98.3967 cm^3
• 极化性: 37.507343 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -0.74
• LOG S: -2.47
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5