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

• ChemBase编号: 704888
• 分子式: C14H15Cl2N3O2
• 平均质量: 328.1938
• 单一同位素质量: 327.0541321
• SMILES: n1c(noc1C)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Cc1onc(n1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H15Cl2N3O2/c1-9-17-14(18-21-9)8-19-4-5-20-13(7-19)10-2-3-11(15)12(16)6-10/h2-3,6,13H,4-5,7-8H2,1H3
• InChIKey: WXOJJSKWVYZSEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(5-methyl-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): 3.0158072
• LogD (pH = 7.4): 3.026205
• Log P: 3.0263393
• 摩尔折射率: 82.1351 cm^3
• 极化性: 31.34684 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.98
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3