N-[(5-ethyl-1,2,4-oxadiazol-3-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: 457724
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1nc(on1)CC)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CCc1onc(n1)CNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)CC(C)C
• InChI: InChI=1S/C22H32N4O3/c1-7-20-24-18(25-29-20)11-23-19(28)8-15-14(4)26(12-13(2)3)16-9-22(5,6)10-17(27)21(15)16/h13H,7-12H2,1-6H3,(H,23,28)
• InChIKey: LUZKNLFQCMPAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-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-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1-isobutyl-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: 12.996291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1250439
• LogD (pH = 7.4): 3.125043
• Log P: 3.1250439
• 摩尔折射率: 113.7648 cm^3
• 极化性: 42.519394 Å^3
• 极化表面积: 90.02 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.81
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 7