2-(2-ethyl-1H-imidazol-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

• ChemBase编号: 628501
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)Cn1c(ncc1)CC)CCCC2
• Canonical SMILES: CCc1nccn1CC(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H24N4O/c1-2-19-21-9-10-24(19)13-20(25)22-12-14-7-8-18-16(11-14)15-5-3-4-6-17(15)23-18/h7-11,23H,2-6,12-13H2,1H3,(H,22,25)
• InChIKey: YMGBHHFAWURFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.432344
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8538951
• LogD (pH = 7.4): 2.6610749
• Log P: 2.836352
• 摩尔折射率: 98.9934 cm^3
• 极化性: 38.763668 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: 2.77
• LOG S: -4.02
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5