5-(4-chloro-2-methoxyphenoxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 518646
• 分子式: C19H15ClF2N2O4
• 平均质量: 408.7832064
• 单一同位素质量: 408.06884109
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H15ClF2N2O4/c1-26-18-7-12(20)3-5-17(18)27-10-13-8-16(24-28-13)19(25)23-9-11-2-4-14(21)15(22)6-11/h2-8H,9-10H2,1H3,(H,23,25)
• InChIKey: NOPYBIJAJBAISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-(3,4-difluorobenzyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.136132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7410111
• LogD (pH = 7.4): 3.7410042
• Log P: 3.7410114
• 摩尔折射率: 98.3698 cm^3
• 极化性: 36.65193 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.0
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6