methyl 3-(2-chlorobenzenesulfonamido)-5-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}benzoate

• ChemBase编号: 794782
• 分子式: C20H18ClN3O6S
• 平均质量: 463.89142
• 单一同位素质量: 463.06048399
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1c(nco1)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ocnc2C)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H18ClN3O6S/c1-12-18(30-11-23-12)19(25)22-10-13-7-14(20(26)29-2)9-15(8-13)24-31(27,28)17-6-4-3-5-16(17)21/h3-9,11,24H,10H2,1-2H3,(H,22,25)
• InChIKey: SAHFCQDYADNUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzenesulfonamido)-5-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzenesulfonamido)-5-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}benzoate
• 别名: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-({[(4-methyl-1,3-oxazol-5-yl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 7.037609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8495034
• LogD (pH = 7.4): 1.442799
• Log P: 1.8604848
• 摩尔折射率: 113.4864 cm^3
• 极化性: 43.699905 Å^3
• 极化表面积: 127.6 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: 7
• 质子供体: 2
• Log P: 2.38
• LOG S: -4.44
• 极化表面积: 127.6 Å^2
• 可自由旋转的化学键: 6