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

• ChemBase编号: 778704
• 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)NC(c1nc(no1)C)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC(c1onc(n1)C)C)C
• InChI: InChI=1S/C22H32N4O3/c1-12(2)11-26-14(4)16(20-17(26)9-22(6,7)10-18(20)27)8-19(28)23-13(3)21-24-15(5)25-29-21/h12-13H,8-11H2,1-7H3,(H,23,28)
• InChIKey: VBCWRLXYVGMMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-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-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-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-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.552899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0005696
• LogD (pH = 7.4): 3.000567
• Log P: 3.0005698
• 摩尔折射率: 113.6318 cm^3
• 极化性: 42.519066 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