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

• ChemBase编号: 768676
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1noc(c1)COc1ccc(nc1)C)C
• InChI: InChI=1S/C21H19FN4O3/c1-13-3-5-17(10-23-13)28-12-18-9-20(25-29-18)21(27)26(2)11-16-8-14-7-15(22)4-6-19(14)24-16/h3-10,24H,11-12H2,1-2H3
• InChIKey: IFUADCPXCIYRAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.722305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0993607
• LogD (pH = 7.4): 2.304636
• Log P: 2.3080728
• 摩尔折射率: 105.1807 cm^3
• 极化性: 40.283813 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.46
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6