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

• ChemBase编号: 389597
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c12c(n(c(c1CC(=O)NC(c1nc(no1)CC)C)C)C(C)C)CC(CC2=O)(C)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C)C
• InChI: InChI=1S/C22H32N4O3/c1-8-18-24-21(29-25-18)13(4)23-19(28)9-15-14(5)26(12(2)3)16-10-22(6,7)11-17(27)20(15)16/h12-13H,8-11H2,1-7H3,(H,23,28)
• InChIKey: YJRVUTNCPBLTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-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-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(1-isopropyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-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: 12.550121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1859245
• LogD (pH = 7.4): 3.1859217
• Log P: 3.1859245
• 摩尔折射率: 113.6819 cm^3
• 极化性: 42.518627 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: 2.96
• LOG S: -4.65
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 6