N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-2-(2-ethyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 576155
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)Cn1c(ncc1)CC)CCCCC2
• Canonical SMILES: CCc1nccn1CC(=O)NCc1ccc2c(c1)c1CCCCCc1[nH]2
• InChI: InChI=1S/C21H26N4O/c1-2-20-22-10-11-25(20)14-21(26)23-13-15-8-9-19-17(12-15)16-6-4-3-5-7-18(16)24-19/h8-12,24H,2-7,13-14H2,1H3,(H,23,26)
• InChIKey: NLINRPXYQKEJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-2-(2-ethyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-2-(2-ethylimidazol-1-yl)acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.467243
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2984638
• LogD (pH = 7.4): 3.1056435
• Log P: 3.2809207
• 摩尔折射率: 103.5944 cm^3
• 极化性: 40.608643 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.61
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5