3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 406933
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: N1(C(=O)CCc2nnc(o2)CCCCc2ccccc2)Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c28-24(27-16-17-29-21-12-6-5-11-20(21)18-27)15-14-23-26-25-22(30-23)13-7-4-10-19-8-2-1-3-9-19/h1-3,5-6,8-9,11-12H,4,7,10,13-18H2
• InChIKey: DVQCZDBNEPNXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 4-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}-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): 3.22941
• LogD (pH = 7.4): 3.22941
• Log P: 3.22941
• 摩尔折射率: 116.0056 cm^3
• 极化性: 44.037815 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -5.19
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8