ethyl 2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate

• ChemBase编号: 701881
• 分子式: C21H25ClN2O5
• 平均质量: 420.8866
• 单一同位素质量: 420.14519959
• SMILES: c1(nc(c(o1)C)CN1C(CC(=O)OCC)CCCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H25ClN2O5/c1-3-26-20(25)8-14-6-4-5-7-24(14)11-17-13(2)29-21(23-17)15-9-18-19(10-16(15)22)28-12-27-18/h9-10,14H,3-8,11-12H2,1-2H3
• InChIKey: JHXXUHUANQWNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3377088
• LogD (pH = 7.4): 3.0425653
• Log P: 3.5174468
• 摩尔折射率: 117.7248 cm^3
• 极化性: 42.723682 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.09
• LOG S: -2.83
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5