N-(1-benzothiophen-2-ylmethyl)-5-(2,4-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 533544
• 分子式: C21H16F2N2O3S
• 平均质量: 414.4251464
• 单一同位素质量: 414.08496982
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C21H16F2N2O3S/c1-25(11-16-8-13-4-2-3-5-20(13)29-16)21(26)18-10-15(28-24-18)12-27-19-7-6-14(22)9-17(19)23/h2-10H,11-12H2,1H3
• InChIKey: BDRCEXNWLIRKJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-5-(2,4-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-5-(2,4-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-5-[(2,4-difluorophenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.526778
• LogD (pH = 7.4): 4.526778
• Log P: 4.526778
• 摩尔折射率: 105.1227 cm^3
• 极化性: 40.09807 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 4.28
• LOG S: -5.76
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6