N,1-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-indole-3-carboxamide

• ChemBase编号: 560069
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)cn(c2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1cn(c2c1cccc2)C)C(c1nocc1)C
• InChI: InChI=1S/C16H17N3O2/c1-11(14-8-9-21-17-14)19(3)16(20)13-10-18(2)15-7-5-4-6-12(13)15/h4-11H,1-3H3
• InChIKey: QSJSCELVUKOOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-indole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]indole-3-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N,1-dimethyl-1H-indole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3329308
• LogD (pH = 7.4): 2.332931
• Log P: 2.332931
• 摩尔折射率: 80.9393 cm^3
• 极化性: 31.225866 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.9
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3