8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase编号: 197585
• 分子式: C28H29NO7S
• 平均质量: 523.59736
• 单一同位素质量: 523.16647327
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H29NO7S/c1-18-8-11-21(12-9-18)37(32,33)29-16-6-4-5-7-26(30)35-25-15-14-23-22-13-10-20(34-3)17-24(22)28(31)36-27(23)19(25)2/h8-15,17,29H,4-7,16H2,1-3H3
• InChIKey: SZCLKQSYHWGKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 6-(4-methylbenzenesulfonamido)hexanoate

登记号

• PubChem SID: 164253495
• PubChem CID: 1751346

理论计算性质

• Acid pKa: 10.4040575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.320848
• LogD (pH = 7.4): 5.320472
• Log P: 5.3208528
• 摩尔折射率: 139.827 cm^3
• 极化性: 55.81615 Å^3
• 极化表面积: 108.0 Å^2
• 可自由旋转的化学键: 10
• 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