5-methoxy-N,1-dimethyl-N-(thian-4-yl)-1H-indole-2-carboxamide

• ChemBase编号: 864867
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(C1CCSCC1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C17H22N2O2S/c1-18(13-6-8-22-9-7-13)17(20)16-11-12-10-14(21-3)4-5-15(12)19(16)2/h4-5,10-11,13H,6-9H2,1-3H3
• InChIKey: STAXQUCYFXYDRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N,1-dimethyl-N-(thian-4-yl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N,1-dimethyl-N-(thian-4-yl)indole-2-carboxamide
• 别名: 5-methoxy-N,1-dimethyl-N-(tetrahydro-2H-thiopyran-4-yl)-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2086663
• LogD (pH = 7.4): 2.2086663
• Log P: 2.2086663
• 摩尔折射率: 91.7068 cm^3
• 极化性: 36.032265 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.71
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3