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

• ChemBase编号: 393052
• 分子式: C18H16ClN3O2
• 平均质量: 341.79154
• 单一同位素质量: 341.09310445
• SMILES: n1c(noc1CN1Cc2c(OCC1)cccc2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H16ClN3O2/c19-15-7-5-13(6-8-15)18-20-17(24-21-18)12-22-9-10-23-16-4-2-1-3-14(16)11-22/h1-8H,9-12H2
• InChIKey: PKBFFKKSNJZUOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 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): 3.3844173
• LogD (pH = 7.4): 4.1408496
• Log P: 4.167762
• 摩尔折射率: 103.8665 cm^3
• 极化性: 36.013424 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: 3.9
• LOG S: -3.12
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3