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

• ChemBase编号: 653430
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CN1C(=O)OCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CN1CCOC1=O
• InChI: InChI=1S/C21H26N4O3/c1-14-4-6-15(7-5-14)25-18-11-21(2,3)10-17(16(18)12-22-25)23-19(26)13-24-8-9-28-20(24)27/h4-7,12,17H,8-11,13H2,1-3H3,(H,23,26)
• InChIKey: WLPKYFLHBFUTEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-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: 13.820748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4231367
• LogD (pH = 7.4): 2.4232113
• Log P: 2.4232125
• 摩尔折射率: 105.9699 cm^3
• 极化性: 40.99979 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.07
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4