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

• ChemBase编号: 402239
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: n1(c2c(C(NC(=O)Cn3c(=O)oc4c3cccc4)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C25H26N4O3/c1-16-8-4-5-9-19(16)29-21-13-25(2,3)12-18(17(21)14-26-29)27-23(30)15-28-20-10-6-7-11-22(20)32-24(28)31/h4-11,14,18H,12-13,15H2,1-3H3,(H,27,30)
• InChIKey: FYDDCNLDUCVPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.581931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7539997
• LogD (pH = 7.4): 3.754074
• Log P: 3.7540753
• 摩尔折射率: 121.4361 cm^3
• 极化性: 46.86825 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: 4.54
• LOG S: -6.05
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4