methyl 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 757591
• 分子式: C16H16Cl2N2O4
• 平均质量: 371.21524
• 单一同位素质量: 370.04871236
• SMILES: c1(nc(oc1)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H16Cl2N2O4/c1-22-16(21)13-9-24-15(19-13)8-20-4-5-23-14(7-20)10-2-3-11(17)12(18)6-10/h2-3,6,9,14H,4-5,7-8H2,1H3
• InChIKey: WKGVGKQDYVTQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0528314
• LogD (pH = 7.4): 3.0923293
• Log P: 2.8928568
• 摩尔折射率: 89.2573 cm^3
• 极化性: 34.92925 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: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5