1-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione

• ChemBase编号: 513469
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1Cc2c(OCC1)ccc(c2)Cl)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C17H20ClN3O4/c1-2-19-5-6-21(17(24)16(19)23)11-15(22)20-7-8-25-14-4-3-13(18)9-12(14)10-20/h3-4,9H,2,5-8,10-11H2,1H3
• InChIKey: NBCMDUWBYLCLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione
• IUPAC传统名: 1-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione
• 别名: 1-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione

理论计算性质

JChem

• Acid pKa: 18.387148
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32006487
• LogD (pH = 7.4): 0.3200649
• Log P: 0.3200649
• 摩尔折射率: 92.0612 cm^3
• 极化性: 35.402943 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.4
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3