ethyl 2-{1-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate

• ChemBase编号: 391504
• 分子式: C21H26N2O6
• 平均质量: 402.44094
• 单一同位素质量: 402.17908656
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C21H26N2O6/c1-3-27-20(24)11-15-7-4-5-10-23(15)21(25)19-13-18(29-22-19)14-28-17-9-6-8-16(12-17)26-2/h6,8-9,12-13,15H,3-5,7,10-11,14H2,1-2H3
• InChIKey: NQXSKGUTPFLSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate
• 别名: ethyl [1-({5-[(3-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-piperidinyl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.478597
• LogD (pH = 7.4): 2.478597
• Log P: 2.478597
• 摩尔折射率: 105.5302 cm^3
• 极化性: 40.47121 Å^3
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.87
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 6