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

• ChemBase编号: 573235
• 分子式: C25H20F2N2O4S
• 平均质量: 482.4991064
• 单一同位素质量: 482.11118457
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCC1)c1cc(c(cc1)F)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1ccc(c(c1)F)F)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C25H20F2N2O4S/c1-32-24-12-17(18-10-16-4-2-3-5-23(16)28-14-18)11-19-15-29(8-9-33-25(19)24)34(30,31)20-6-7-21(26)22(27)13-20/h2-7,10-14H,8-9,15H2,1H3
• InChIKey: DIAFMGPVQQMSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-difluorobenzenesulfonyl)-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3,4-difluorobenzenesulfonyl)-9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3,4-difluorophenyl)sulfonyl]-9-methoxy-7-(3-quinolinyl)-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): 4.3402247
• LogD (pH = 7.4): 4.354335
• Log P: 4.3545184
• 摩尔折射率: 123.0696 cm^3
• 极化性: 50.041946 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.23
• LOG S: -4.79
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 2