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

• ChemBase编号: 342234
• 分子式: C20H25ClN2O4
• 平均质量: 392.8765
• 单一同位素质量: 392.15028497
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)CC1CCCO1
• InChI: InChI=1S/C20H25ClN2O4/c1-4-23(11-15-6-5-7-25-15)20(24)18-10-17(27-22-18)12-26-16-8-13(2)19(21)14(3)9-16/h8-10,15H,4-7,11-12H2,1-3H3
• InChIKey: ZDGMFXRCSYVCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)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): 3.9147215
• LogD (pH = 7.4): 3.9147215
• Log P: 3.9147215
• 摩尔折射率: 104.8436 cm^3
• 极化性: 39.568993 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: 4.04
• LOG S: -5.01
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6