1-(thiomorpholin-4-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 439641
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C17H22N2OS/c1-11-4-5-12(2)17-16(11)14(13(3)18-17)10-15(20)19-6-8-21-9-7-19/h4-5,18H,6-10H2,1-3H3
• InChIKey: HVWZCHRYRJAUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiomorpholin-4-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(thiomorpholin-4-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,4,7-trimethyl-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.9377284
• LogD (pH = 7.4): 2.9377284
• Log P: 2.9377284
• 摩尔折射率: 90.6599 cm^3
• 极化性: 35.43261 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.04
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2