2-(3,4-dichlorophenyl)-4-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

• ChemBase编号: 747106
• 分子式: C17H15Cl2N3O3
• 平均质量: 380.2253
• 单一同位素质量: 379.04904672
• SMILES: n1c(onc1CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)c1occc1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H15Cl2N3O3/c18-12-4-3-11(8-13(12)19)15-9-22(5-7-24-15)10-16-20-17(25-21-16)14-2-1-6-23-14/h1-4,6,8,15H,5,7,9-10H2
• InChIKey: VPTVJWZMKQCNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9045997
• LogD (pH = 7.4): 3.9250083
• Log P: 3.9252748
• 摩尔折射率: 105.1869 cm^3
• 极化性: 36.73382 Å^3
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.19
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 4