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

• ChemBase编号: 387347
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c12c(n(c(c1CC(=O)NCc1nc(no1)CC)C)C(C)C)CC(CC2=O)(C)C
• Canonical SMILES: CCc1noc(n1)CNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C
• InChI: InChI=1S/C21H30N4O3/c1-7-17-23-19(28-24-17)11-22-18(27)8-14-13(4)25(12(2)3)15-9-21(5,6)10-16(26)20(14)15/h12H,7-11H2,1-6H3,(H,22,27)
• InChIKey: FDQIHWUJXCSWRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.777872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6614287
• LogD (pH = 7.4): 2.661427
• Log P: 2.6614287
• 摩尔折射率: 109.188 cm^3
• 极化性: 40.683037 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.25
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 6