2-(dimethyl-1,2-oxazol-4-yl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide

• ChemBase编号: 858112
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)Cc1c(onc1C)C)(C)C
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-14-17(15(2)28-25-14)10-21(27)24-19-11-22(3,4)12-20-18(19)13-23-26(20)16-8-6-5-7-9-16/h5-9,13,19H,10-12H2,1-4H3,(H,24,27)
• InChIKey: VKSDISUOMAFWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.002364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8733256
• LogD (pH = 7.4): 2.8734472
• Log P: 2.8734488
• 摩尔折射率: 109.479 cm^3
• 极化性: 41.63159 Å^3
• 极化表面积: 72.95 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: 2.97
• LOG S: -5.97
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4