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

• ChemBase编号: 587895
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)Cc1c(onc1C)C)(C)C
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C23H28N4O2/c1-14-6-8-17(9-7-14)27-21-12-23(4,5)11-20(19(21)13-24-27)25-22(28)10-18-15(2)26-29-16(18)3/h6-9,13,20H,10-12H2,1-5H3,(H,25,28)
• InChIKey: UONZMUUTEGIECF-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-(4-methylphenyl)-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-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.058963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.386747
• LogD (pH = 7.4): 3.3868687
• Log P: 3.3868701
• 摩尔折射率: 114.5202 cm^3
• 极化性: 43.39403 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: 3.47
• LOG S: -6.5
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4