5-(2,4-difluorophenoxymethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 559709
• 分子式: C18H20F2N2O4
• 平均质量: 366.3592064
• 单一同位素质量: 366.13911357
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1F)F)CC1CCCO1
• InChI: InChI=1S/C18H20F2N2O4/c1-2-22(10-13-4-3-7-24-13)18(23)16-9-14(26-21-16)11-25-17-6-5-12(19)8-15(17)20/h5-6,8-9,13H,2-4,7,10-11H2,1H3
• InChIKey: RLLZIOTYUBDSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-ethyl-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5692377
• LogD (pH = 7.4): 2.5692377
• Log P: 2.5692377
• 摩尔折射率: 90.3892 cm^3
• 极化性: 33.65985 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 2.47
• LOG S: -4.16
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6