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

• ChemBase编号: 477722
• 分子式: C16H11ClF2N2O3S
• 平均质量: 384.7849464
• 单一同位素质量: 384.01469734
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C16H11ClF2N2O3S/c17-14-5-4-10(25-14)7-20-16(22)13-6-9(24-21-13)8-23-15-11(18)2-1-3-12(15)19/h1-6H,7-8H2,(H,20,22)
• InChIKey: QHVKHHNGMOCGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-5-[(2,6-difluorophenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.01961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9775598
• LogD (pH = 7.4): 3.9775507
• Log P: 3.9775598
• 摩尔折射率: 87.9564 cm^3
• 极化性: 32.952694 Å^3
• 极化表面积: 64.36 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: 3.78
• LOG S: -6.23
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6