1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-methylpiperidine

• ChemBase编号: 353431
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: c1(C(=O)N2C(C)CCCC2)noc(c1)COc1c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C18H21ClN2O4/c1-12-5-3-4-8-21(12)18(22)15-10-14(25-20-15)11-24-16-7-6-13(19)9-17(16)23-2/h6-7,9-10,12H,3-5,8,11H2,1-2H3
• InChIKey: IQAKIKMSPSHMGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2217515
• LogD (pH = 7.4): 3.2217515
• Log P: 3.2217515
• 摩尔折射率: 94.7819 cm^3
• 极化性: 36.045902 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: 3.03
• LOG S: -4.09
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4