6-methoxy-1-methyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 616006
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H20N4O2S/c1-10(2)16-15(24-20-19-16)9-18-17(22)14-7-11-5-6-12(23-4)8-13(11)21(14)3/h5-8,10H,9H2,1-4H3,(H,18,22)
• InChIKey: NMFWRIQWMPYTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-methoxy-1-methylindole-2-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.610493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9528718
• LogD (pH = 7.4): 2.9528725
• Log P: 2.9528725
• 摩尔折射率: 94.8446 cm^3
• 极化性: 36.45586 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.03
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5