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

• ChemBase编号: 849989
• 分子式: C20H16ClFN4O3
• 平均质量: 414.8174432
• 单一同位素质量: 414.08949629
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1noc(c1)COc1cncc(c1)Cl)C
• InChI: InChI=1S/C20H16ClFN4O3/c1-26(10-15-5-12-4-14(22)2-3-18(12)24-15)20(27)19-7-17(29-25-19)11-28-16-6-13(21)8-23-9-16/h2-9,24H,10-11H2,1H3
• InChIKey: YEHCZGVUJSIMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-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): 2.7797525
• LogD (pH = 7.4): 2.7807348
• Log P: 2.7807474
• 摩尔折射率: 105.394 cm^3
• 极化性: 40.454704 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: 3.04
• LOG S: -5.41
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6