N-[2-(1H-indol-3-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 343308
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O3/c1-14-6-7-16(12-23-14)27-13-17-10-20(25-28-17)21(26)22-9-8-15-11-24-19-5-3-2-4-18(15)19/h2-7,10-12,24H,8-9,13H2,1H3,(H,22,26)
• InChIKey: QGCUHVPIMGFNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1016426
• LogD (pH = 7.4): 2.3069115
• Log P: 2.310355
• 摩尔折射率: 104.9451 cm^3
• 极化性: 40.60357 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -5.91
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7