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

• ChemBase编号: 459707
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: n1(c2c(cn1)C(NC(=O)Cn1c(=O)oc3c1cccc3)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C24H24N4O3/c1-15-7-5-10-19(16(15)2)28-20-11-6-8-18(17(20)13-25-28)26-23(29)14-27-21-9-3-4-12-22(21)31-24(27)30/h3-5,7,9-10,12-13,18H,6,8,11,14H2,1-2H3,(H,26,29)
• InChIKey: OQDYALHEIZYPNN-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-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: N-[1-(2,3-dimethylphenyl)-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: 13.57732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.68035
• LogD (pH = 7.4): 3.6804292
• Log P: 3.6804304
• 摩尔折射率: 117.4536 cm^3
• 极化性: 44.95025 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: 3.95
• LOG S: -5.82
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4