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

• ChemBase编号: 864254
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(C(=O)NCc2cc3c(c([nH]c3cc2)C)C)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H21N3O2/c1-4-5-17-15(10-20-23-17)18(22)19-9-13-6-7-16-14(8-13)11(2)12(3)21-16/h6-8,10,21H,4-5,9H2,1-3H3,(H,19,22)
• InChIKey: GWMJRDVJSIPVDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.158886
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1149774
• LogD (pH = 7.4): 3.1149771
• Log P: 3.1149778
• 摩尔折射率: 91.6398 cm^3
• 极化性: 34.75307 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: 3.39
• LOG S: -4.36
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5