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

• ChemBase编号: 463549
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)NCc1snnc1C(C)C)c(n2C)C
• InChI: InChI=1S/C18H22N4O2S/c1-10(2)17-15(25-21-20-17)9-19-18(23)16-11(3)22(4)14-7-6-12(24-5)8-13(14)16/h6-8,10H,9H2,1-5H3,(H,19,23)
• InChIKey: NZBXOVKCIXYQTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.306251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.232432
• LogD (pH = 7.4): 3.2324328
• Log P: 3.2324328
• 摩尔折射率: 100.1168 cm^3
• 极化性: 38.216923 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: 2.82
• LOG S: -4.22
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5