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

• ChemBase编号: 432193
• 分子式: C22H18ClF3N2O4S
• 平均质量: 498.9025296
• 单一同位素质量: 498.06279041
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2ncc(cc2)Cl)OC)OCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1ccc(cc1)C(F)(F)F)c1ccc(cn1)Cl
• InChI: InChI=1S/C22H18ClF3N2O4S/c1-31-20-11-14(19-7-4-17(23)12-27-19)10-15-13-28(8-9-32-21(15)20)33(29,30)18-5-2-16(3-6-18)22(24,25)26/h2-7,10-12H,8-9,13H2,1H3
• InChIKey: YBIWHADFMSATTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-9-methoxy-4-[4-(trifluoromethyl)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-9-methoxy-4-[4-(trifluoromethyl)benzenesulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-pyridinyl)-9-methoxy-4-{[4-(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): 4.561075
• LogD (pH = 7.4): 4.561525
• Log P: 4.5615306
• 摩尔折射率: 116.9651 cm^3
• 极化性: 46.21122 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: 5.52
• LOG S: -5.14
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 2