N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 787025
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1nnc(o1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1nnc(o1)C)C
• InChI: InChI=1S/C21H30N4O3/c1-12(2)11-25-13(3)15(20-16(25)8-21(5,6)9-17(20)26)7-18(27)22-10-19-24-23-14(4)28-19/h12H,7-11H2,1-6H3,(H,22,27)
• InChIKey: RUPNFXSBZHHCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.794678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.336335
• LogD (pH = 7.4): 1.3363334
• Log P: 1.336335
• 摩尔折射率: 109.2637 cm^3
• 极化性: 40.683872 Å^3
• 极化表面积: 90.02 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.78
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 5