ethyl 4-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate

• ChemBase编号: 574200
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: c12c(c(cc(c2)c2nc(OC)ccc2)OC)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OC)c1cccc(n1)OC
• InChI: InChI=1S/C24H31N3O5/c1-4-31-24(28)26-10-8-19(9-11-26)27-12-13-32-23-18(16-27)14-17(15-21(23)29-2)20-6-5-7-22(25-20)30-3/h5-7,14-15,19H,4,8-13,16H2,1-3H3
• InChIKey: HMCKEGRAPNKWRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0483366
• LogD (pH = 7.4): 2.6259215
• Log P: 2.9097643
• 摩尔折射率: 121.0366 cm^3
• 极化性: 48.31646 Å^3
• 极化表面积: 73.36 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: 7
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.66
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 2