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

• ChemBase编号: 863519
• 分子式: C20H23ClN2O6
• 平均质量: 422.85942
• 单一同位素质量: 422.12446415
• SMILES: c1(nc(c(o1)C)CN1C(CC(=O)OCC)COCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C20H23ClN2O6/c1-3-26-19(24)6-13-10-25-5-4-23(13)9-16-12(2)29-20(22-16)14-7-17-18(8-15(14)21)28-11-27-17/h7-8,13H,3-6,9-11H2,1-2H3
• InChIKey: GXNFDUMLEZBWOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1233604
• LogD (pH = 7.4): 2.4425268
• Log P: 2.4485803
• 摩尔折射率: 114.6573 cm^3
• 极化性: 41.62187 Å^3
• 极化表面积: 83.26 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: 8
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.4
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 5