ethyl 4-[9-hydroxy-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate

• ChemBase编号: 451256
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c12c(c(cc(c2)c2ncccc2)O)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1ccccn1
• InChI: InChI=1S/C22H27N3O4/c1-2-28-22(27)24-9-6-18(7-10-24)25-11-12-29-21-17(15-25)13-16(14-20(21)26)19-5-3-4-8-23-19/h3-5,8,13-14,18,26H,2,6-7,9-12,15H2,1H3
• InChIKey: MYHKXOCHDBNWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[9-hydroxy-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[9-hydroxy-7-(pyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[9-hydroxy-7-(2-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.461237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3329922
• LogD (pH = 7.4): 1.9804416
• Log P: 2.196652
• 摩尔折射率: 109.7776 cm^3
• 极化性: 43.87899 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.67
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 2