N-[1-(hydroxymethyl)cycloheptyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 435882
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC1(CO)CCCCCC1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H30N2O2/c1-14-8-9-15(2)20-19(14)17(16(3)22-20)12-18(25)23-21(13-24)10-6-4-5-7-11-21/h8-9,22,24H,4-7,10-13H2,1-3H3,(H,23,25)
• InChIKey: OYBPMLLBNDLQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cycloheptyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(hydroxymethyl)cycloheptyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(hydroxymethyl)cycloheptyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.338989
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.8303995
• LogD (pH = 7.4): 3.8303995
• Log P: 3.8303995
• 摩尔折射率: 102.2002 cm^3
• 极化性: 40.35205 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: 3.48
• LOG S: -4.67
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4