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

• ChemBase编号: 371424
• 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(C(F)(F)F)cc2)OC)OCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1cccc(c1)Cl)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C22H18ClF3N2O4S/c1-31-20-10-14(19-6-5-16(12-27-19)22(24,25)26)9-15-13-28(7-8-32-21(15)20)33(29,30)18-4-2-3-17(23)11-18/h2-6,9-12H,7-8,13H2,1H3
• InChIKey: WPANMVUXSVNUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorobenzenesulfonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-chlorobenzenesulfonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-chlorophenyl)sulfonyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-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): 4.5583997
• LogD (pH = 7.4): 4.561491
• Log P: 4.5615306
• 摩尔折射率: 116.9651 cm^3
• 极化性: 46.201916 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: 5.58
• LOG S: -5.24
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 2