N-methyl-N-[2-(1,2,4-oxadiazol-3-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: 573313
• 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)N(CCc1ncon1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(CCc1nocn1)C)C
• InChI: InChI=1S/C22H32N4O3/c1-14(2)12-26-15(3)16(21-17(26)10-22(4,5)11-18(21)27)9-20(28)25(6)8-7-19-23-13-29-24-19/h13-14H,7-12H2,1-6H3
• InChIKey: LNNISODINREQHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.381489
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6645749
• LogD (pH = 7.4): 2.6645749
• Log P: 2.6645749
• 摩尔折射率: 114.2933 cm^3
• 极化性: 42.597313 Å^3
• 极化表面积: 81.23 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: 0
• Log P: 2.86
• LOG S: -4.56
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7