N,3,4,7-tetramethyl-N-(thian-4-yl)-1H-indole-2-carboxamide

• ChemBase编号: 849526
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(C1CCSCC1)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C1CCSCC1
• InChI: InChI=1S/C18H24N2OS/c1-11-5-6-12(2)16-15(11)13(3)17(19-16)18(21)20(4)14-7-9-22-10-8-14/h5-6,14,19H,7-10H2,1-4H3
• InChIKey: VZIPJOPKHREZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,4,7-tetramethyl-N-(thian-4-yl)-1H-indole-2-carboxamide
• IUPAC传统名: N,3,4,7-tetramethyl-N-(thian-4-yl)-1H-indole-2-carboxamide
• 别名: N,3,4,7-tetramethyl-N-(tetrahydro-2H-thiopyran-4-yl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.201293
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6829257
• LogD (pH = 7.4): 3.6829257
• Log P: 3.6829257
• 摩尔折射率: 95.4705 cm^3
• 极化性: 37.06687 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: 2.46
• LOG S: -3.61
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2