methyl 3-{[(2,2-dimethyloxan-4-yl)formamido]methyl}-5-(4-fluorobenzenesulfonamido)benzoate

• ChemBase编号: 741085
• 分子式: C23H27FN2O6S
• 平均质量: 478.5336832
• 单一同位素质量: 478.15738581
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CC(OCC1)(C)C)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCOC(C2)(C)C)cc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O6S/c1-23(2)13-16(8-9-32-23)21(27)25-14-15-10-17(22(28)31-3)12-19(11-15)26-33(29,30)20-6-4-18(24)5-7-20/h4-7,10-12,16,26H,8-9,13-14H2,1-3H3,(H,25,27)
• InChIKey: BTBBIQMAEQFUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(2,2-dimethyloxan-4-yl)formamido]methyl}-5-(4-fluorobenzenesulfonamido)benzoate
• IUPAC传统名: methyl 3-{[(2,2-dimethyloxan-4-yl)formamido]methyl}-5-(4-fluorobenzenesulfonamido)benzoate
• 别名: methyl 3-({[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]amino}methyl)-5-{[(4-fluorophenyl)sulfonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 7.813023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.667996
• LogD (pH = 7.4): 2.5467157
• Log P: 2.6698625
• 摩尔折射率: 120.8568 cm^3
• 极化性: 47.11849 Å^3
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.9
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 6