9-methoxy-7-(6-methoxypyridin-2-yl)-4-[3-(trifluoromethyl)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 573511
• 分子式: C23H21F3N2O5S
• 平均质量: 494.4834496
• 单一同位素质量: 494.11232744
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cccc(n1)c1cc(OC)c2c(c1)CN(CCO2)S(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H21F3N2O5S/c1-31-20-12-15(19-7-4-8-21(27-19)32-2)11-16-14-28(9-10-33-22(16)20)34(29,30)18-6-3-5-17(13-18)23(24,25)26/h3-8,11-13H,9-10,14H2,1-2H3
• InChIKey: WDSHTBDTLYJQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[3-(trifluoromethyl)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[3-(trifluoromethyl)benzenesulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.393969
• LogD (pH = 7.4): 4.3942685
• Log P: 4.3942723
• 摩尔折射率: 118.937 cm^3
• 极化性: 46.816246 Å^3
• 极化表面积: 77.96 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: 7
• 质子供体: 0
• Log P: 5.14
• LOG S: -4.49
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 2