4-(2,6-difluorobenzenesulfonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 406382
• 分子式: C22H20F2N2O5S
• 平均质量: 462.4664064
• 单一同位素质量: 462.10609919
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1)c1c(F)cccc1F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1c(F)cccc1F)c1cccc(n1)OC
• InChI: InChI=1S/C22H20F2N2O5S/c1-29-19-12-14(18-7-4-8-20(25-18)30-2)11-15-13-26(9-10-31-21(15)19)32(27,28)22-16(23)5-3-6-17(22)24/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: MCYGUHJXUCNECS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.8018277
• 摩尔折射率: 113.3961 cm^3
• 极化性: 45.153446 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8015244
• LogD (pH = 7.4): 3.8018239

Provided by Chembridge

• Log P: 4.55
• LOG S: -3.15
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 7
• 质子供体: 0