1-[2-(hydroxymethyl)azepan-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 839537
• 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)N1C(CO)CCCCC1
• Canonical SMILES: OCC1CCCCCN1C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C20H28N2O2/c1-13-9-14(2)20-18(10-13)17(15(3)21-20)11-19(24)22-8-6-4-5-7-16(22)12-23/h9-10,16,21,23H,4-8,11-12H2,1-3H3
• InChIKey: VCZRRRLPDXNHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(hydroxymethyl)azepan-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(hydroxymethyl)azepan-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: {1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-2-azepanyl}methanol

理论计算性质

JChem

• Acid pKa: 15.087093
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2411695
• LogD (pH = 7.4): 3.2411695
• Log P: 3.2411697
• 摩尔折射率: 98.0053 cm^3
• 极化性: 38.50654 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.39
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3