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

• ChemBase编号: 863993
• 分子式: C25H21FN2O4S
• 平均质量: 464.5086432
• 单一同位素质量: 464.12060638
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCC1)c1cc(F)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1cccc(c1)F)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C25H21FN2O4S/c1-31-24-13-18(19-11-17-5-2-3-8-23(17)27-15-19)12-20-16-28(9-10-32-25(20)24)33(29,30)22-7-4-6-21(26)14-22/h2-8,11-15H,9-10,16H2,1H3
• InChIKey: GYIPINGCKTWQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorobenzenesulfonyl)-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-fluorobenzenesulfonyl)-9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-fluorophenyl)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): 4.197523
• LogD (pH = 7.4): 4.211633
• Log P: 4.2118163
• 摩尔折射率: 122.8532 cm^3
• 极化性: 50.383625 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: 5.16
• LOG S: -4.49
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 2