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

• ChemBase编号: 706761
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H27N3O4S/c1-2-30-24(29)26-9-7-18(8-10-26)27-11-12-31-22-17(15-27)13-16(14-20(22)28)23-25-19-5-3-4-6-21(19)32-23/h3-6,13-14,18,28H,2,7-12,15H2,1H3
• InChIKey: IHWRHBWNPNVYAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.31608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0555153
• LogD (pH = 7.4): 3.488879
• Log P: 3.6766768
• 摩尔折射率: 133.3426 cm^3
• 极化性: 49.398888 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: 4.24
• LOG S: -5.93
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 2