9-methoxy-7-(pyridin-3-yl)-4-[4-(trifluoromethoxy)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 503267
• 分子式: C22H19F3N2O5S
• 平均质量: 480.4568696
• 单一同位素质量: 480.09667738
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2cnccc2)OC)OCC1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1ccc(cc1)OC(F)(F)F)c1cccnc1
• InChI: InChI=1S/C22H19F3N2O5S/c1-30-20-12-16(15-3-2-8-26-13-15)11-17-14-27(9-10-31-21(17)20)33(28,29)19-6-4-18(5-7-19)32-22(23,24)25/h2-8,11-13H,9-10,14H2,1H3
• InChIKey: XXBFVLFGFAWLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(pyridin-3-yl)-4-[4-(trifluoromethoxy)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(pyridin-3-yl)-4-[4-(trifluoromethoxy)benzenesulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(3-pyridinyl)-4-{[4-(trifluoromethoxy)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): 4.06556
• LogD (pH = 7.4): 4.1240854
• Log P: 4.124899
• 摩尔折射率: 109.6289 cm^3
• 极化性: 45.003883 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: 4.91
• LOG S: -3.71
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 3