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

• ChemBase编号: 439824
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(C(=O)N(CCn2ccc3c2cccc3)C)c(nco1)C
• Canonical SMILES: CN(C(=O)c1ocnc1C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C16H17N3O2/c1-12-15(21-11-17-12)16(20)18(2)9-10-19-8-7-13-5-3-4-6-14(13)19/h3-8,11H,9-10H2,1-2H3
• InChIKey: POSLRQRIBAAALW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3886597
• LogD (pH = 7.4): 1.3886598
• Log P: 1.3886598
• 摩尔折射率: 80.1804 cm^3
• 极化性: 31.229927 Å^3
• 极化表面积: 51.27 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.02
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4