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

• ChemBase编号: 446860
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1c(noc1CN1Cc2c(OCC1)cccc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H17N3O2/c1-2-6-14(7-3-1)18-19-17(23-20-18)13-21-10-11-22-16-9-5-4-8-15(16)12-21/h1-9H,10-13H2
• InChIKey: QTTJQHTYIUYJAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-phenyl-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): 2.802989
• LogD (pH = 7.4): 3.5753968
• Log P: 3.6035738
• 摩尔折射率: 99.0617 cm^3
• 极化性: 34.145576 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: 3.18
• LOG S: -2.35
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3