4-(2,1,3-benzothiadiazole-4-sulfonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 544260
• 分子式: C22H17F3N4O4S2
• 平均质量: 522.5199896
• 单一同位素质量: 522.0643317
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1Cc2c(c(cc(c2)c2ncc(C(F)(F)F)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1cccc2c1nsn2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C22H17F3N4O4S2/c1-32-18-10-13(16-6-5-15(11-26-16)22(23,24)25)9-14-12-29(7-8-33-21(14)18)35(30,31)19-4-2-3-17-20(19)28-34-27-17/h2-6,9-11H,7-8,12H2,1H3
• InChIKey: HRULIEZZUCDQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,1,3-benzothiadiazole-4-sulfonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,1,3-benzothiadiazole-4-sulfonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.0979843
• LogD (pH = 7.4): 4.1010756
• Log P: 4.101115
• 摩尔折射率: 122.6427 cm^3
• 极化性: 48.800747 Å^3
• 极化表面积: 94.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 5.11
• LOG S: -5.12
• 极化表面积: 94.51 Å^2
• 可自由旋转的化学键: 2