N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 356241
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C18H22N4O2S/c1-10-5-6-11(2)18-17(10)13(12(3)20-18)7-15(23)19-8-16-21-14(9-25-4)22-24-16/h5-6,20H,7-9H2,1-4H3,(H,19,23)
• InChIKey: VBDFMFKJHZIRFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.865805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.114673
• LogD (pH = 7.4): 3.1146717
• Log P: 3.114673
• 摩尔折射率: 102.0634 cm^3
• 极化性: 38.99244 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.76
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6