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

• ChemBase编号: 535736
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: c1(C(=O)N2CC(OC)CCC2)noc(c1)COc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: COC1CCCN(C1)C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C19H23ClN2O4/c1-12-7-15(8-13(2)18(12)20)25-11-16-9-17(21-26-16)19(23)22-6-4-5-14(10-22)24-3/h7-9,14H,4-6,10-11H2,1-3H3
• InChIKey: OHWAUQYEXGUPFN-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]-3-methoxypiperidine
• IUPAC传统名: 1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-methoxypiperidine
• 别名: 1-({5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-methoxypiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5579135
• LogD (pH = 7.4): 3.5579135
• Log P: 3.5579135
• 摩尔折射率: 100.095 cm^3
• 极化性: 37.738308 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: 3.39
• LOG S: -4.68
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4