3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase编号: 195548
• 分子式: C31H33NO6S
• 平均质量: 547.66182
• 单一同位素质量: 547.20285878
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C)C)Cc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C31H33NO6S/c1-21-13-15-25(16-14-21)39(35,36)32-19-9-5-8-12-29(33)37-28-18-17-26-22(2)27(20-24-10-6-4-7-11-24)31(34)38-30(26)23(28)3/h4,6-7,10-11,13-18,32H,5,8-9,12,19-20H2,1-3H3
• InChIKey: HKWJXYGZEMHNBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC传统名: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

登记号

• PubChem SID: 164251458
• PubChem CID: 1749178

理论计算性质

• Acid pKa: 10.4040575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.6098695
• LogD (pH = 7.4): 6.6094933
• Log P: 6.6098742
• 摩尔折射率: 151.3084 cm^3
• 极化性: 59.164272 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 11
• 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