N-[(1-hydroxycyclohexyl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 702531
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H28N2O2/c1-13-9-14(2)19-17(10-13)16(15(3)22-19)11-18(23)21-12-20(24)7-5-4-6-8-20/h9-10,22,24H,4-8,11-12H2,1-3H3,(H,21,23)
• InChIKey: SQAVWXXRPJUJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.391525
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.3858309
• LogD (pH = 7.4): 3.3858309
• Log P: 3.3858309
• 摩尔折射率: 97.5992 cm^3
• 极化性: 38.506542 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: 2.91
• LOG S: -4.08
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4