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

• ChemBase编号: 331584
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N(CCn2ccc3c2cccc3)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(CCn1ccc2c1cccc2)C)C
• InChI: InChI=1S/C19H23N3O2/c1-14(2)12-16-13-18(24-20-16)19(23)21(3)10-11-22-9-8-15-6-4-5-7-17(15)22/h4-9,13-14H,10-12H2,1-3H3
• InChIKey: QSXIVUSYKBWJBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2434368
• LogD (pH = 7.4): 3.2434375
• Log P: 3.2434375
• 摩尔折射率: 94.6895 cm^3
• 极化性: 36.759525 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 2.44
• LOG S: -3.66
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6