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

• ChemBase编号: 451989
• 分子式: C25H22N2O6S2
• 平均质量: 510.58198
• 单一同位素质量: 510.09192843
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1Cc2c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCOc2c(C1)cc(cc2OC)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C25H22N2O6S2/c1-31-21-13-17(18-11-16-5-3-4-6-20(16)26-14-18)12-19-15-27(8-9-33-23(19)21)35(29,30)22-7-10-34-24(22)25(28)32-2/h3-7,10-14H,8-9,15H2,1-2H3
• InChIKey: CQQQVXOUMWZQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[9-methoxy-7-(quinolin-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-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl]thiophene-2-carboxylate
• 别名: methyl 3-{[9-methoxy-7-(3-quinolinyl)-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): 3.9711792
• LogD (pH = 7.4): 3.9852896
• Log P: 3.9854727
• 摩尔折射率: 131.552 cm^3
• 极化性: 53.85698 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: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.1
• 极化表面积: 95.03 Å^2
• 可自由旋转的化学键: 3