1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]azocane

• ChemBase编号: 683109
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)c(c(c1)C)Cl)N1CCCCCCC1
• InChI: InChI=1S/C20H25ClN2O3/c1-14-10-16(11-15(2)19(14)21)25-13-17-12-18(22-26-17)20(24)23-8-6-4-3-5-7-9-23/h10-12H,3-9,13H2,1-2H3
• InChIKey: GHXDOHZKDKELME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]azocane
• IUPAC传统名: 1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]azocane
• 别名: 1-({5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)azocane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.878828
• LogD (pH = 7.4): 4.878828
• Log P: 4.878828
• 摩尔折射率: 103.1843 cm^3
• 极化性: 38.84443 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.14
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4