N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 438016
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c12n(ccc2ccc(c1)C(=O)NCC(Cc1cscc1)CO)C
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C18H20N2O2S/c1-20-6-4-15-2-3-16(9-17(15)20)18(22)19-10-14(11-21)8-13-5-7-23-12-13/h2-7,9,12,14,21H,8,10-11H2,1H3,(H,19,22)
• InChIKey: LPBMJPSAQMDZMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-methylindole-6-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.847932
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5779958
• LogD (pH = 7.4): 2.577996
• Log P: 2.577996
• 摩尔折射率: 93.3922 cm^3
• 极化性: 36.35191 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.73
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6