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

• ChemBase编号: 445583
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCn1c(cc2c1cccc2)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C19H23N3O2/c1-13(2)10-16-12-18(24-21-16)19(23)20-8-9-22-14(3)11-15-6-4-5-7-17(15)22/h4-7,11-13H,8-10H2,1-3H3,(H,20,23)
• InChIKey: HMUPFNYJTBSQDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(2-methylindol-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.445331
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2193215
• LogD (pH = 7.4): 3.219288
• Log P: 3.2193227
• 摩尔折射率: 94.9425 cm^3
• 极化性: 36.679356 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.42
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6