methyl 3-{[9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase编号: 417189
• 分子式: C21H20N2O6S2
• 平均质量: 460.5233
• 单一同位素质量: 460.07627837
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1Cc2c(c(cc(c2)c2cnccc2)OC)OCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCOc2c(C1)cc(cc2OC)c1cccnc1
• InChI: InChI=1S/C21H20N2O6S2/c1-27-17-11-15(14-4-3-6-22-12-14)10-16-13-23(7-8-29-19(16)17)31(25,26)18-5-9-30-20(18)21(24)28-2/h3-6,9-12H,7-8,13H2,1-2H3
• InChIKey: MSUKVHGJXAAAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[9-methoxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl]thiophene-2-carboxylate
• 别名: methyl 3-{[9-methoxy-7-(3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5508065
• LogD (pH = 7.4): 2.6093323
• Log P: 2.6101456
• 摩尔折射率: 115.4738 cm^3
• 极化性: 46.39491 Å^3
• 极化表面积: 95.03 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: 8
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.52
• 极化表面积: 95.03 Å^2
• 可自由旋转的化学键: 3