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

• ChemBase编号: 459038
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1c(noc1CN1Cc2c(OCC1)cccc2)C1CC1
• Canonical SMILES: c1ccc2c(c1)CN(CCO2)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C15H17N3O2/c1-2-4-13-12(3-1)9-18(7-8-19-13)10-14-16-15(17-20-14)11-5-6-11/h1-4,11H,5-10H2
• InChIKey: YEFUNXGTIDFGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-cyclopropyl-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): 2.0737376
• LogD (pH = 7.4): 2.4671874
• Log P: 2.4754314
• 摩尔折射率: 75.6742 cm^3
• 极化性: 28.59139 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: 1.79
• LOG S: -1.7
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3