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

• ChemBase编号: 549760
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: Clc1ccccc1Cc1noc(n1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H18ClN3O2/c20-16-7-3-1-5-14(16)11-18-21-19(25-22-18)13-23-9-10-24-17-8-4-2-6-15(17)12-23/h1-8H,9-13H2
• InChIKey: GAEZAHPTSPIETO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[3-(2-chlorobenzyl)-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): 3.706805
• LogD (pH = 7.4): 4.1215916
• Log P: 4.13054
• 摩尔折射率: 97.8017 cm^3
• 极化性: 37.093822 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: 3.86
• LOG S: -3.01
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4