N,1-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 685888
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2n(ccc2cc1)C)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)n(C)cc2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H18N4O2/c1-23-9-7-14-5-6-15(10-19(14)23)20(25)24(2)13-17-11-18(22-26-17)16-4-3-8-21-12-16/h3-12H,13H2,1-2H3
• InChIKey: SNIQPBDCFTVFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}indole-6-carboxamide
• 别名: N,1-dimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4020846
• LogD (pH = 7.4): 2.417893
• Log P: 2.4180992
• 摩尔折射率: 99.4524 cm^3
• 极化性: 39.46033 Å^3
• 极化表面积: 64.16 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: 0.7
• LOG S: -2.32
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4