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

• ChemBase编号: 772510
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: c1(nnc(o1)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)C1CC1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H17Cl2N3O2/c17-12-4-3-11(7-13(12)18)14-8-21(5-6-22-14)9-15-19-20-16(23-15)10-1-2-10/h3-4,7,10,14H,1-2,5-6,8-9H2
• InChIKey: SZIXXXZJKFVDPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.591806
• LogD (pH = 7.4): 2.6452136
• Log P: 2.6459389
• 摩尔折射率: 89.6601 cm^3
• 极化性: 34.289413 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: 2.78
• LOG S: -3.15
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4