6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase编号: 197594
• 分子式: C24H26ClNO6S
• 平均质量: 491.98434
• 单一同位素质量: 491.11693624
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1cc2c(c(c(c(=O)o2)C)C)cc1Cl
• Canonical SMILES: O=C(Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H26ClNO6S/c1-15-8-10-18(11-9-15)33(29,30)26-12-6-4-5-7-23(27)31-22-14-21-19(13-20(22)25)16(2)17(3)24(28)32-21/h8-11,13-14,26H,4-7,12H2,1-3H3
• InChIKey: BPXURWLJICKTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC传统名: 6-chloro-3,4-dimethyl-2-oxochromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

登记号

• PubChem SID: 164253504
• PubChem CID: 1751359

理论计算性质

• Acid pKa: 10.4040575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.12212
• LogD (pH = 7.4): 5.1217437
• Log P: 5.1221247
• 摩尔折射率: 126.376 cm^3
• 极化性: 49.747276 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 9
• 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