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

• ChemBase编号: 553199
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2ccccc2)Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-22(25-14-15-27-19-9-5-4-8-18(19)16-25)13-12-21-24-23-20(28-21)11-10-17-6-2-1-3-7-17/h1-9H,10-16H2
• InChIKey: WHFJKTKFUVHEPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-phenylethyl)-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-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 4-{3-[5-(2-phenylethyl)-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): 2.3402727
• LogD (pH = 7.4): 2.3402727
• Log P: 2.3402727
• 摩尔折射率: 106.8036 cm^3
• 极化性: 40.357407 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -4.29
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6