2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 759256
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1(cn(c2c1cccc2)CC(=O)N1CCSCC1)C(=O)C1CC1
• Canonical SMILES: O=C(N1CCSCC1)Cn1cc(c2c1cccc2)C(=O)C1CC1
• InChI: InChI=1S/C18H20N2O2S/c21-17(19-7-9-23-10-8-19)12-20-11-15(18(22)13-5-6-13)14-3-1-2-4-16(14)20/h1-4,11,13H,5-10,12H2
• InChIKey: XENJBQCECKJPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3-cyclopropanecarbonylindol-1-yl)-1-(thiomorpholin-4-yl)ethanone
• 别名: cyclopropyl[1-(2-oxo-2-thiomorpholin-4-ylethyl)-1H-indol-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 17.477842
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1126792
• LogD (pH = 7.4): 2.1126792
• Log P: 2.1126792
• 摩尔折射率: 92.9035 cm^3
• 极化性: 36.819874 Å^3
• 极化表面积: 42.31 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: 0
• Log P: 1.7
• LOG S: -3.05
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4