5-{[2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 782587
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: c12c(n(c(c1CC(=O)NCc1nc(no1)C(=O)N)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1onc(n1)C(=O)N
• InChI: InChI=1S/C20H27N5O4/c1-5-6-25-11(2)12(17-13(25)8-20(3,4)9-14(17)26)7-15(27)22-10-16-23-19(18(21)28)24-29-16/h5-10H2,1-4H3,(H2,21,28)(H,22,27)
• InChIKey: CRTBVKOOBLAMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({[(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.0338545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.059231
• LogD (pH = 7.4): 1.0592239
• Log P: 1.0592312
• 摩尔折射率: 108.7812 cm^3
• 极化性: 40.00117 Å^3
• 极化表面积: 133.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.3
• 极化表面积: 133.11 Å^2
• 可自由旋转的化学键: 7