N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1,7-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 375271
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCC(Cc1sccc1)CO)C
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C19H22N2O2S/c1-13-5-3-6-15-10-17(21(2)18(13)15)19(23)20-11-14(12-22)9-16-7-4-8-24-16/h3-8,10,14,22H,9,11-12H2,1-2H3,(H,20,23)
• InChIKey: QALGNHLQEBWNGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1,7-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1,7-dimethylindole-2-carboxamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-1,7-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.336408
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.143858
• LogD (pH = 7.4): 3.143858
• Log P: 3.143858
• 摩尔折射率: 98.249 cm^3
• 极化性: 38.123142 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: 2.59
• LOG S: -3.91
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6