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

• ChemBase编号: 369053
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c(noc1CN1Cc2c(OCC1)cccc2)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O3/c1-2-4-14-12(3-1)9-19(6-8-21-14)10-15-17-16(18-22-15)13-5-7-20-11-13/h1-4,13H,5-11H2
• InChIKey: JFCVIOJNZIQDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[3-(tetrahydrofuran-3-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3918103
• LogD (pH = 7.4): 1.7820458
• Log P: 1.7901868
• 摩尔折射率: 82.2707 cm^3
• 极化性: 31.14229 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.56
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3