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

• ChemBase编号: 404035
• 分子式: C23H20F4N2O4S
• 平均质量: 496.4745128
• 单一同位素质量: 496.10799101
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2ncc(C(F)(F)F)cc2)OC)OCC1)c1cc(ccc1C)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1cc(F)ccc1C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C23H20F4N2O4S/c1-14-3-5-18(24)11-21(14)34(30,31)29-7-8-33-22-16(13-29)9-15(10-20(22)32-2)19-6-4-17(12-28-19)23(25,26)27/h3-6,9-12H,7-8,13H2,1-2H3
• InChIKey: OOIXBOYDIVCWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-methylbenzenesulfonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(5-fluoro-2-methylbenzenesulfonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-fluoro-2-methylphenyl)sulfonyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6104784
• LogD (pH = 7.4): 4.6135697
• Log P: 4.6136093
• 摩尔折射率: 117.4179 cm^3
• 极化性: 45.7817 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.51
• LOG S: -5.87
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 2