ethyl 4-(2,3,4,5-tetrahydro-1-benzoxepine-4-amido)piperidine-1-carboxylate

• ChemBase编号: 557670
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)OCC)CCC(NC(=O)C2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O4/c1-2-24-19(23)21-10-7-16(8-11-21)20-18(22)15-9-12-25-17-6-4-3-5-14(17)13-15/h3-6,15-16H,2,7-13H2,1H3,(H,20,22)
• InChIKey: GRHNHCFFWWOELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2,3,4,5-tetrahydro-1-benzoxepine-4-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(2,3,4,5-tetrahydro-1-benzoxepine-4-amido)piperidine-1-carboxylate
• 别名: ethyl 4-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.453592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6138775
• LogD (pH = 7.4): 1.6138779
• Log P: 1.6138779
• 摩尔折射率: 94.0861 cm^3
• 极化性: 36.615887 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.4
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4