4,5-dimethyl-3-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 403468
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: n1(c(=O)oc(c1C)C)CC(=O)N1C(Cc2c1cccc2)C
• Canonical SMILES: CC1Cc2c(N1C(=O)Cn1c(=O)oc(c1C)C)cccc2
• InChI: InChI=1S/C16H18N2O3/c1-10-8-13-6-4-5-7-14(13)18(10)15(19)9-17-11(2)12(3)21-16(17)20/h4-7,10H,8-9H2,1-3H3
• InChIKey: WDYWUQNQCUCLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-3-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 4,5-dimethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-oxazol-2-one
• 别名: 4,5-dimethyl-3-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 12.0476885
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.860055
• LogD (pH = 7.4): 1.8600453
• Log P: 1.8600551
• 摩尔折射率: 80.1359 cm^3
• 极化性: 30.150099 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.05
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 2