4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase编号: 197807
• 分子式: C27H33NO6S
• 平均质量: 499.61902
• 单一同位素质量: 499.20285878
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1c2c(cc(=O)oc2cc(c1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C)cc(c2)C
• InChI: InChI=1S/C27H33NO6S/c1-4-5-9-21-18-26(30)34-24-17-20(3)16-23(27(21)24)33-25(29)10-7-6-8-15-28-35(31,32)22-13-11-19(2)12-14-22/h11-14,16-18,28H,4-10,15H2,1-3H3
• InChIKey: RHGCGBKFIMUSLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC传统名: 4-butyl-7-methyl-2-oxochromen-5-yl 6-(4-methylbenzenesulfonamido)hexanoate

登记号

• PubChem SID: 164253717
• PubChem CID: 3586450

理论计算性质

• Acid pKa: 10.4040575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.969652
• LogD (pH = 7.4): 5.969276
• Log P: 5.969657
• 摩尔折射率: 136.0583 cm^3
• 极化性: 53.264797 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds