ethyl 3-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-4-methylpentanoate

• ChemBase编号: 431288
• 分子式: C19H22F2N2O5
• 平均质量: 396.3851864
• 单一同位素质量: 396.14967825
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NC(CC(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)CC(C(C)C)NC(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H22F2N2O5/c1-4-26-18(24)9-15(11(2)3)22-19(25)16-8-13(28-23-16)10-27-17-6-5-12(20)7-14(17)21/h5-8,11,15H,4,9-10H2,1-3H3,(H,22,25)
• InChIKey: JURVXEWHRLIISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-4-methylpentanoate
• IUPAC传统名: ethyl 3-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-4-methylpentanoate
• 别名: ethyl 3-[({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)amino]-4-methylpentanoate

理论计算性质

JChem

• Acid pKa: 12.2926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.091933
• LogD (pH = 7.4): 3.091928
• Log P: 3.091933
• 摩尔折射率: 96.2053 cm^3
• 极化性: 36.335003 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.76
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7