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

• ChemBase编号: 508505
• 分子式: C23H27ClN2O6S
• 平均质量: 494.98828
• 单一同位素质量: 494.12783527
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCOC(C2)(C)C)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H27ClN2O6S/c1-23(2)13-16(8-9-32-23)21(27)25-14-15-10-17(22(28)31-3)12-18(11-15)26-33(29,30)20-7-5-4-6-19(20)24/h4-7,10-12,16,26H,8-9,13-14H2,1-3H3,(H,25,27)
• InChIKey: CAUJNYLJKYXFGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0376167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.120224
• LogD (pH = 7.4): 2.71353
• Log P: 3.1312053
• 摩尔折射率: 125.4452 cm^3
• 极化性: 49.332428 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: 2.88
• LOG S: -4.82
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 6