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

• ChemBase编号: 831468
• 分子式: C15H16ClN3O2
• 平均质量: 305.75944
• 单一同位素质量: 305.09310445
• SMILES: n1c(noc1C1CC1)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1noc(n1)C1CC1
• InChI: InChI=1S/C15H16ClN3O2/c16-12-5-3-10(4-6-12)13-9-19(7-8-20-13)15-17-14(21-18-15)11-1-2-11/h3-6,11,13H,1-2,7-9H2
• InChIKey: VOBQWYQUODBQNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5107458
• LogD (pH = 7.4): 3.5107467
• Log P: 3.5107467
• 摩尔折射率: 81.0507 cm^3
• 极化性: 30.130959 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.63
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3