methyl N-[4-(4,5-difluoro-2-hydroxyphenyl)phenyl]carbamate

• ChemBase编号: 449467
• 分子式: C14H11F2NO3
• 平均质量: 279.2388464
• 单一同位素质量: 279.07069966
• SMILES: c1(c(cc(c(c1)F)F)O)c1ccc(NC(=O)OC)cc1
• Canonical SMILES: COC(=O)Nc1ccc(cc1)c1cc(F)c(cc1O)F
• InChI: InChI=1S/C14H11F2NO3/c1-20-14(19)17-9-4-2-8(3-5-9)10-6-11(15)12(16)7-13(10)18/h2-7,18H,1H3,(H,17,19)
• InChIKey: ORQDFHUWMZCIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[4-(4,5-difluoro-2-hydroxyphenyl)phenyl]carbamate
• IUPAC传统名: methyl N-[4-(4,5-difluoro-2-hydroxyphenyl)phenyl]carbamate
• 别名: methyl (4',5'-difluoro-2'-hydroxybiphenyl-4-yl)carbamate

理论计算性质

JChem

• Acid pKa: 8.06134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4581282
• LogD (pH = 7.4): 3.374256
• Log P: 3.4593112
• 摩尔折射率: 70.0945 cm^3
• 极化性: 26.817055 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -3.47
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3