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

• ChemBase编号: 320881
• 分子式: C22H19F3N2O4S
• 平均质量: 464.4574696
• 单一同位素质量: 464.10176276
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2cnccc2)OC)OCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1cccc(c1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C22H19F3N2O4S/c1-30-20-11-16(15-4-3-7-26-13-15)10-17-14-27(8-9-31-21(17)20)32(28,29)19-6-2-5-18(12-19)22(23,24)25/h2-7,10-13H,8-9,14H2,1H3
• InChIKey: MNYKNHAIECZBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(pyridin-3-yl)-4-[3-(trifluoromethyl)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(pyridin-3-yl)-4-[3-(trifluoromethyl)benzenesulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5122967
• LogD (pH = 7.4): 3.5708225
• Log P: 3.5716357
• 摩尔折射率: 112.5323 cm^3
• 极化性: 44.257664 Å^3
• 极化表面积: 68.73 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: 0
• Log P: 4.51
• LOG S: -4.0
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 2