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

• ChemBase编号: 437214
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)Cc1c(O)cccc1)CCCC2
• Canonical SMILES: O=C(Cc1ccccc1O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H22N2O2/c24-20-8-4-1-5-15(20)12-21(25)22-13-14-9-10-19-17(11-14)16-6-2-3-7-18(16)23-19/h1,4-5,8-11,23-24H,2-3,6-7,12-13H2,(H,22,25)
• InChIKey: GVQMBAUBYCLQQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286184
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.7636745
• LogD (pH = 7.4): 3.7581713
• Log P: 3.7637453
• 摩尔折射率: 99.2782 cm^3
• 极化性: 38.96219 Å^3
• 极化表面积: 65.12 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: 2
• 质子供体: 3
• Log P: 3.23
• LOG S: -3.82
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4