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

• ChemBase编号: 524222
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: c1(C(=O)N(C2CCOCC2)C)noc(c1)COc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)C1CCOCC1
• InChI: InChI=1S/C19H23ClN2O4/c1-12-8-15(9-13(2)18(12)20)25-11-16-10-17(21-26-16)19(23)22(3)14-4-6-24-7-5-14/h8-10,14H,4-7,11H2,1-3H3
• InChIKey: YWBGPRALJAFURV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1005106
• LogD (pH = 7.4): 3.1005106
• Log P: 3.1005106
• 摩尔折射率: 100.3158 cm^3
• 极化性: 37.73831 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -4.34
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5