N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 740555
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C17H19N3O2/c1-4-13-10-14(22-18-13)11-19(2)17(21)16-9-12-7-5-6-8-15(12)20(16)3/h5-10H,4,11H2,1-3H3
• InChIKey: JABWPIWLHHXNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,1-dimethylindole-2-carboxamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3545997
• LogD (pH = 7.4): 2.354603
• Log P: 2.354603
• 摩尔折射率: 85.941 cm^3
• 极化性: 32.98798 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: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.24
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4