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

• ChemBase编号: 750926
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: c12c(c(cc(c2)c2nnc(cc2)OC)OC)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OC)c1ccc(nn1)OC
• InChI: InChI=1S/C23H30N4O5/c1-4-31-23(28)26-9-7-18(8-10-26)27-11-12-32-22-17(15-27)13-16(14-20(22)29-2)19-5-6-21(30-3)25-24-19/h5-6,13-14,18H,4,7-12,15H2,1-3H3
• InChIKey: GINDPEQFNJQHID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.07408102
• LogD (pH = 7.4): 1.6487496
• Log P: 1.9299942
• 摩尔折射率: 120.8999 cm^3
• 极化性: 47.441593 Å^3
• 极化表面积: 86.25 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: 8
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.15
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 2