N-methyl-N-[1-(1,2-oxazol-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: 777519
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1(c2c(c(c1C)CC(=O)N(C(c1nocc1)C)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(C(c1nocc1)C)C)C
• InChI: InChI=1S/C23H33N3O3/c1-14(2)13-26-15(3)17(22-19(26)11-23(5,6)12-20(22)27)10-21(28)25(7)16(4)18-8-9-29-24-18/h8-9,14,16H,10-13H2,1-7H3
• InChIKey: TYJFJHMQVZEFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-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-[1-(1,2-oxazol-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-[1-(3-isoxazolyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3971217
• LogD (pH = 7.4): 3.3971217
• Log P: 3.3971217
• 摩尔折射率: 114.8808 cm^3
• 极化性: 43.453415 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.381489

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.85
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5