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

• ChemBase编号: 589867
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(c(nc(o1)C)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2oc(nc2C)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-13-10-18(12-24-23(27)22-15(3)25-16(4)28-22)21-19(11-13)14(2)20(26-21)17-8-6-5-7-9-17/h5-11,26H,12H2,1-4H3,(H,24,27)
• InChIKey: WKXUVXQNFLGNRW-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.907595
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.581193
• LogD (pH = 7.4): 3.581194
• Log P: 3.581194
• 摩尔折射率: 110.4474 cm^3
• 极化性: 43.818977 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: 3.74
• LOG S: -5.11
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4