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

• ChemBase编号: 365065
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c2c(cn1)C(NC(=O)CN1C(=O)OCC1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CN1CCOC1=O
• InChI: InChI=1S/C20H24N4O3/c1-13-5-3-7-17(14(13)2)24-18-8-4-6-16(15(18)11-21-24)22-19(25)12-23-9-10-27-20(23)26/h3,5,7,11,16H,4,6,8-10,12H2,1-2H3,(H,22,25)
• InChIKey: QRCMUKMVPYDWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[1-(2,3-dimethylphenyl)-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: 13.829262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3494873
• LogD (pH = 7.4): 2.3495665
• Log P: 2.3495677
• 摩尔折射率: 101.9874 cm^3
• 极化性: 39.086594 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: 2.77
• LOG S: -4.6
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4