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

• ChemBase编号: 431094
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1c(onc1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cnoc1C)C
• InChI: InChI=1S/C18H21N3O2/c1-5-16-11(3)14-7-10(2)6-13(17(14)21-16)8-19-18(22)15-9-20-23-12(15)4/h6-7,9,21H,5,8H2,1-4H3,(H,19,22)
• InChIKey: FKKCEEFINJENDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.190289
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.18383
• LogD (pH = 7.4): 3.1838298
• Log P: 3.1838305
• 摩尔折射率: 92.08 cm^3
• 极化性: 34.67519 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: 3.32
• LOG S: -4.3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4