7-chloro-4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 628218
• 分子式: C18H15Cl2N3O2
• 平均质量: 376.2366
• 单一同位素质量: 375.0541321
• SMILES: n1c(noc1CN1Cc2c(OCC1)ccc(c2)Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C18H15Cl2N3O2/c19-14-3-1-12(2-4-14)18-21-17(25-22-18)11-23-7-8-24-16-6-5-15(20)9-13(16)10-23/h1-6,9H,7-8,10-11H2
• InChIKey: JNJUFNGPGKRIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.46718
• LogD (pH = 7.4): 4.7273817
• Log P: 4.7319503
• 摩尔折射率: 108.6713 cm^3
• 极化性: 37.896427 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: 4.75
• LOG S: -3.96
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3