5-(3,4-difluorophenoxymethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 318488
• 分子式: C18H16F2N2O4
• 平均质量: 362.3274464
• 单一同位素质量: 362.10781344
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H16F2N2O4/c1-11-3-4-13(25-11)9-22(2)18(23)17-8-14(26-21-17)10-24-12-5-6-15(19)16(20)7-12/h3-8H,9-10H2,1-2H3
• InChIKey: HMRDJISJCVOWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.778122
• LogD (pH = 7.4): 2.778122
• Log P: 2.778122
• 摩尔折射率: 89.5391 cm^3
• 极化性: 32.72241 Å^3
• 极化表面积: 68.71 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: 0
• Log P: 3.06
• LOG S: -4.29
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 6