N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 831387
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1c(onc1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2cnoc2C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-13-9-17(11-23-22(26)19-12-24-27-15(19)3)21-18(10-13)14(2)20(25-21)16-7-5-4-6-8-16/h4-10,12,25H,11H2,1-3H3,(H,23,26)
• InChIKey: MPXRWAGWEZERRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-methylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1865
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0289726
• LogD (pH = 7.4): 4.0289726
• Log P: 4.028973
• 摩尔折射率: 107.42 cm^3
• 极化性: 42.05203 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 4.24
• LOG S: -5.43
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4