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

• ChemBase编号: 399861
• 分子式: C22H28N2O4S
• 平均质量: 416.53372
• 单一同位素质量: 416.17697839
• SMILES: c12c(c(cc(c3sccc3)c2)OC)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OC)c1cccs1
• InChI: InChI=1S/C22H28N2O4S/c1-3-27-22(25)23-8-6-18(7-9-23)24-10-11-28-21-17(15-24)13-16(14-19(21)26-2)20-5-4-12-29-20/h4-5,12-14,18H,3,6-11,15H2,1-2H3
• InChIKey: XBXAZXMXBVCRMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2294617
• LogD (pH = 7.4): 2.8023891
• Log P: 3.081948
• 摩尔折射率: 113.6787 cm^3
• 极化性: 45.34531 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.06
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2