N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 727280
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1c(nns1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCc1snnc1C
• InChI: InChI=1S/C17H20N4OS/c1-9-5-6-10(2)17-16(9)13(11(3)19-17)7-15(22)18-8-14-12(4)20-21-23-14/h5-6,19H,7-8H2,1-4H3,(H,18,22)
• InChIKey: LPIUKACYDNNZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.054074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.929913
• LogD (pH = 7.4): 2.929914
• Log P: 2.929914
• 摩尔折射率: 93.6893 cm^3
• 极化性: 35.82476 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.55
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4