N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 560205
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CN1C(=O)OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CN1CCOC1=O
• InChI: InChI=1S/C21H26N4O4/c1-21(2)10-17(23-19(26)13-24-8-9-29-20(24)27)16-12-22-25(18(16)11-21)14-4-6-15(28-3)7-5-14/h4-7,12,17H,8-11,13H2,1-3H3,(H,23,26)
• InChIKey: PSFSKCQRTQZZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.495025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.752044
• LogD (pH = 7.4): 1.7521186
• Log P: 1.7521199
• 摩尔折射率: 107.3919 cm^3
• 极化性: 41.76853 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.38
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4