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

• ChemBase编号: 598846
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1onc(c1)CC)C)c1ccccc1
• Canonical SMILES: CCc1noc(c1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-4-18-12-20(28-26-18)23(27)24-13-17-10-14(2)11-19-15(3)21(25-22(17)19)16-8-6-5-7-9-16/h5-12,25H,4,13H2,1-3H3,(H,24,27)
• InChIKey: IZSFNUHURCFRDL-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]-3-ethyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-ethyl-1,2-oxazole-5-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-ethylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.42389
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.581318
• LogD (pH = 7.4): 4.5812826
• Log P: 4.581319
• 摩尔折射率: 111.3662 cm^3
• 极化性: 43.898968 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.35
• LOG S: -5.63
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5