5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(1-methoxybutan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 594175
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)CC
• InChI: InChI=1S/C18H23ClN2O4/c1-5-13(9-23-4)20-18(22)16-8-15(25-21-16)10-24-14-6-11(2)17(19)12(3)7-14/h6-8,13H,5,9-10H2,1-4H3,(H,20,22)
• InChIKey: KCEMOYSKZBGIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(1-methoxybutan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(1-methoxybutan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-(methoxymethyl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.275195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8077703
• LogD (pH = 7.4): 3.807765
• Log P: 3.8077703
• 摩尔折射率: 96.9299 cm^3
• 极化性: 36.622124 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.96
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6