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

• ChemBase编号: 508754
• 分子式: C21H19FN2O4S
• 平均质量: 414.4499632
• 单一同位素质量: 414.10495632
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2cnccc2)OC)OCC1)c1ccc(cc1)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1ccc(cc1)F)c1cccnc1
• InChI: InChI=1S/C21H19FN2O4S/c1-27-20-12-16(15-3-2-8-23-13-15)11-17-14-24(9-10-28-21(17)20)29(25,26)19-6-4-18(22)5-7-19/h2-8,11-13H,9-10,14H2,1H3
• InChIKey: ZYDUGPKRYJHTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorobenzenesulfonyl)-9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(4-fluorobenzenesulfonyl)-9-methoxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(4-fluorophenyl)sulfonyl]-9-methoxy-7-(3-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): 2.7771502
• LogD (pH = 7.4): 2.835676
• Log P: 2.8364892
• 摩尔折射率: 106.775 cm^3
• 极化性: 42.88979 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: 3.77
• LOG S: -2.88
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 2