3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 640800
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C(C(=O)N1Cc2c(OCC1)cccc2)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCOc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c27-22(26-14-15-29-21-9-5-4-8-19(21)17-26)16-20-23(28)24-11-13-25(20)12-10-18-6-2-1-3-7-18/h1-9,20H,10-17H2,(H,24,28)
• InChIKey: BKTOVAAFKCGASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(2-phenylethyl)piperazin-2-one
• 别名: 3-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-4-(2-phenylethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.120681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53902715
• LogD (pH = 7.4): 1.7849312
• Log P: 1.8891344
• 摩尔折射率: 111.4419 cm^3
• 极化性: 43.261272 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -1.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5