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

• ChemBase编号: 631225
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H19N3O2/c1-23(13-14-24-12-11-16-7-5-6-10-19(16)24)21(25)18-15-20(26-22-18)17-8-3-2-4-9-17/h2-12,15H,13-14H2,1H3
• InChIKey: WDXIWBIYUOJKHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7130194
• LogD (pH = 7.4): 3.7130194
• Log P: 3.7130194
• 摩尔折射率: 101.0857 cm^3
• 极化性: 40.477753 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 2.68
• LOG S: -4.01
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5