2-(2-chloro-4-fluorophenoxymethyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 501470
• 分子式: C19H16ClFN2O4
• 平均质量: 390.7927432
• 单一同位素质量: 390.0782629
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1cc(O)ccc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1cccc(c1)O)C
• InChI: InChI=1S/C19H16ClFN2O4/c1-23(9-12-3-2-4-14(24)7-12)19(25)16-10-27-18(22-16)11-26-17-6-5-13(21)8-15(17)20/h2-8,10,24H,9,11H2,1H3
• InChIKey: OBJYXYVEOUDDNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-hydroxybenzyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.414677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4065502
• LogD (pH = 7.4): 3.402449
• Log P: 3.4066026
• 摩尔折射率: 97.2847 cm^3
• 极化性: 36.824856 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.25
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6