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

• ChemBase编号: 726247
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1c(onc1Cc1ccccc1)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H19N3O2/c1-2-6-15(7-3-1)12-18-20-19(24-21-18)14-22-10-11-23-17-9-5-4-8-16(17)13-22/h1-9H,10-14H2
• InChIKey: BRIWIDFKTSXTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-benzyl-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): 3.12304
• LogD (pH = 7.4): 3.5567484
• Log P: 3.5663517
• 摩尔折射率: 92.9969 cm^3
• 极化性: 35.217358 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: 2.92
• LOG S: -2.53
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4