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

• ChemBase编号: 656591
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c1(nnc(o1)CN1CC(c2ccc(cc2)Cl)OCC1)C1CC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H18ClN3O2/c17-13-5-3-11(4-6-13)14-9-20(7-8-21-14)10-15-18-19-16(22-15)12-1-2-12/h3-6,12,14H,1-2,7-10H2
• InChIKey: WJTRURSSUGXNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]morpholine
• 别名: 2-(4-chlorophenyl)-4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8403294
• LogD (pH = 7.4): 2.0386763
• Log P: 2.0418942
• 摩尔折射率: 84.8553 cm^3
• 极化性: 32.338882 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.5
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4