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

• ChemBase编号: 326202
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: c12c(c(cc(c2)c2cc(OC)ccc2)OC)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OC)c1cccc(c1)OC
• InChI: InChI=1S/C25H32N2O5/c1-4-31-25(28)26-10-8-21(9-11-26)27-12-13-32-24-20(17-27)14-19(16-23(24)30-3)18-6-5-7-22(15-18)29-2/h5-7,14-16,21H,4,8-13,17H2,1-3H3
• InChIKey: MSAXMPQLYDYDFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2718534
• LogD (pH = 7.4): 2.8561902
• Log P: 3.1471288
• 摩尔折射率: 123.252 cm^3
• 极化性: 49.205055 Å^3
• 极化表面积: 60.47 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: 6
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.71
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 2