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

• ChemBase编号: 755047
• 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(nco1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2ocnc2C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-13-9-17(11-23-22(26)21-15(3)24-12-27-21)20-18(10-13)14(2)19(25-20)16-7-5-4-6-8-16/h4-10,12,25H,11H2,1-3H3,(H,23,26)
• InChIKey: WWYHZKJOTDRNFG-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]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.037612
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.458129
• LogD (pH = 7.4): 3.4581203
• Log P: 3.4581292
• 摩尔折射率: 106.0067 cm^3
• 极化性: 42.052013 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: 4.06
• LOG S: -5.28
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4