N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-(2,4-difluorophenoxy)acetamide

• ChemBase编号: 776591
• 分子式: C17H16ClF2NO4
• 平均质量: 371.7630464
• 单一同位素质量: 371.07359212
• SMILES: c1(cc(ccc1OCC(=O)NCC(COc1ccc(Cl)cc1)O)F)F
• Canonical SMILES: OC(COc1ccc(cc1)Cl)CNC(=O)COc1ccc(cc1F)F
• InChI: InChI=1S/C17H16ClF2NO4/c18-11-1-4-14(5-2-11)24-9-13(22)8-21-17(23)10-25-16-6-3-12(19)7-15(16)20/h1-7,13,22H,8-10H2,(H,21,23)
• InChIKey: BMJNXGMZZAPRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-(2,4-difluorophenoxy)acetamide
• IUPAC传统名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-(2,4-difluorophenoxy)acetamide
• 别名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-(2,4-difluorophenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 11.970986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6134543
• LogD (pH = 7.4): 2.613444
• Log P: 2.6134546
• 摩尔折射率: 87.077 cm^3
• 极化性: 33.70776 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.89
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8