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

• ChemBase编号: 498794
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)COc1c(OC)cccc1)(C)C
• Canonical SMILES: COc1ccccc1OCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-24(2)13-19(26-23(28)16-30-22-12-8-7-11-21(22)29-3)18-15-25-27(20(18)14-24)17-9-5-4-6-10-17/h4-12,15,19H,13-14,16H2,1-3H3,(H,26,28)
• InChIKey: HTCUJRSGPHZWPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.298071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7027886
• LogD (pH = 7.4): 3.702863
• Log P: 3.7028644
• 摩尔折射率: 115.9992 cm^3
• 极化性: 45.325245 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.62
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5