methyl 3-(2-chlorobenzenesulfonamido)-5-({[5-(methoxymethyl)furan-2-yl]formamido}methyl)benzoate

• ChemBase编号: 548609
• 分子式: C22H21ClN2O7S
• 平均质量: 492.92934
• 单一同位素质量: 492.0757997
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1cc(cc(c1)C(=O)OC)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H21ClN2O7S/c1-30-13-17-7-8-19(32-17)21(26)24-12-14-9-15(22(27)31-2)11-16(10-14)25-33(28,29)20-6-4-3-5-18(20)23/h3-11,25H,12-13H2,1-2H3,(H,24,26)
• InChIKey: JUCSATKPHWTZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzenesulfonamido)-5-({[5-(methoxymethyl)furan-2-yl]formamido}methyl)benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzenesulfonamido)-5-({[5-(methoxymethyl)furan-2-yl]formamido}methyl)benzoate
• 别名: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-({[5-(methoxymethyl)-2-furoyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 7.0376134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7122655
• LogD (pH = 7.4): 2.30557
• Log P: 2.7232468
• 摩尔折射率: 122.1435 cm^3
• 极化性: 47.166992 Å^3
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.05
• LOG S: -5.02
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 7