1-butyl-4-[2-(1,4-oxazepan-4-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

• ChemBase编号: 498699
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCCOCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCOCCC1)c1ccccc1
• InChI: InChI=1S/C21H29N3O4/c1-2-3-10-22-12-13-24(21(27)20(22)26)18(17-8-5-4-6-9-17)19(25)23-11-7-15-28-16-14-23/h4-6,8-9,18H,2-3,7,10-16H2,1H3
• InChIKey: WNSIYZFYWFGBQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[2-(1,4-oxazepan-4-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• IUPAC传统名: 1-butyl-4-[2-(1,4-oxazepan-4-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• 别名: 1-butyl-4-[2-(1,4-oxazepan-4-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0657231
• LogD (pH = 7.4): 1.0657231
• Log P: 1.0657231
• 摩尔折射率: 105.5724 cm^3
• 极化性: 40.834476 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.85
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6