1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-phenylazepane

• ChemBase编号: 610212
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-18-8-5-6-11-21(18)16-27-17-22(24-25-27)23(28)26-14-7-12-20(13-15-26)19-9-3-2-4-10-19/h2-6,8-11,17,20H,7,12-16H2,1H3
• InChIKey: AAJCOMPBGVVRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-phenylazepane
• IUPAC传统名: 1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-phenylazepane
• 别名: 1-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-phenylazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.657725
• LogD (pH = 7.4): 4.6577253
• Log P: 4.6577253
• 摩尔折射率: 122.8586 cm^3
• 极化性: 42.13765 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.13
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4