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

• ChemBase编号: 458331
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H18N4O3/c1-12-16-8-14(26-2)5-6-17(16)23-19(12)20(25)22-11-15-9-18(24-27-15)13-4-3-7-21-10-13/h3-10,23H,11H2,1-2H3,(H,22,25)
• InChIKey: UDHIHAOLVLKGAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.821329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2304835
• LogD (pH = 7.4): 2.2462919
• Log P: 2.2464983
• 摩尔折射率: 101.0409 cm^3
• 极化性: 40.126633 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.85
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5