ethyl 2-{1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate

• ChemBase编号: 472527
• 分子式: C21H25ClN2O6
• 平均质量: 436.886
• 单一同位素质量: 436.14011421
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1noc(c1)COc1ccc(cc1Cl)OC
• InChI: InChI=1S/C21H25ClN2O6/c1-3-28-20(25)10-14-6-4-5-9-24(14)21(26)18-12-16(30-23-18)13-29-19-8-7-15(27-2)11-17(19)22/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3
• InChIKey: XYJDNKJAFHMTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate
• 别名: ethyl [1-({5-[(2-chloro-4-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): 3.0826416
• LogD (pH = 7.4): 3.0826416
• Log P: 3.0826416
• 摩尔折射率: 110.335 cm^3
• 极化性: 42.41926 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: 3.62
• LOG S: -4.84
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 6