N-methyl-N-[(3-methyl-1,2-oxazol-5-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: 334799
• 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(Cc1onc(c1)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(Cc1onc(c1)C)C)C
• InChI: InChI=1S/C23H33N3O3/c1-14(2)12-26-16(4)18(22-19(26)10-23(5,6)11-20(22)27)9-21(28)25(7)13-17-8-15(3)24-29-17/h8,14H,9-13H2,1-7H3
• InChIKey: JCCPWQOXRWXAKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-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-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-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-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 17.381489
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7982523
• LogD (pH = 7.4): 2.7982569
• Log P: 2.7982569
• 摩尔折射率: 115.3781 cm^3
• 极化性: 43.37483 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.92
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5