5-(2,6-difluorophenoxymethyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 513460
• 分子式: C21H16F3N3O3
• 平均质量: 415.3652496
• 单一同位素质量: 415.11437605
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C
• InChI: InChI=1S/C21H16F3N3O3/c1-27(10-14-8-12-7-13(22)5-6-18(12)25-14)21(28)19-9-15(30-26-19)11-29-20-16(23)3-2-4-17(20)24/h2-9,25H,10-11H2,1H3
• InChIKey: WESYJIOMNTXAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.679779
• LogD (pH = 7.4): 3.679779
• Log P: 3.679779
• 摩尔折射率: 103.1789 cm^3
• 极化性: 38.857624 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.07
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6