ethyl 4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 614098
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H24N2O4/c1-2-23-18(22)20-10-8-19(9-11-20)17(21)15-7-12-24-16-6-4-3-5-14(16)13-15/h3-6,15H,2,7-13H2,1H3
• InChIKey: WGZDHGZLJAPAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6578672
• LogD (pH = 7.4): 1.6578674
• Log P: 1.6578674
• 摩尔折射率: 89.5818 cm^3
• 极化性: 34.780174 Å^3
• 极化表面积: 59.08 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: 3.08
• LOG S: -4.25
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3