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

• ChemBase编号: 649582
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCc1nnc(s1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCc1nnc(s1)C
• InChI: InChI=1S/C18H22N4OS/c1-10-5-6-11(2)18-17(10)14(12(3)20-18)9-15(23)19-8-7-16-22-21-13(4)24-16/h5-6,20H,7-9H2,1-4H3,(H,19,23)
• InChIKey: IREARTJPDXKCOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.356643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2856538
• LogD (pH = 7.4): 2.2856567
• Log P: 2.2856567
• 摩尔折射率: 98.814 cm^3
• 极化性: 37.654716 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5