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

• ChemBase编号: 447192
• 分子式: C21H18ClFN2O4S
• 平均质量: 448.8950232
• 单一同位素质量: 448.06598397
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2ncc(cc2)Cl)OC)OCC1)c1cc(F)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1cccc(c1)F)c1ccc(cn1)Cl
• InChI: InChI=1S/C21H18ClFN2O4S/c1-28-20-10-14(19-6-5-16(22)12-24-19)9-15-13-25(7-8-29-21(15)20)30(26,27)18-4-2-3-17(23)11-18/h2-6,9-12H,7-8,13H2,1H3
• InChIKey: WWTQTMNNHYNYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(3-fluorobenzenesulfonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(3-fluorobenzenesulfonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-pyridinyl)-4-[(3-fluorophenyl)sulfonyl]-9-methoxy-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): 3.8259287
• LogD (pH = 7.4): 3.8263786
• Log P: 3.8263843
• 摩尔折射率: 111.2078 cm^3
• 极化性: 44.805756 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: 4.78
• LOG S: -4.07
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 2