3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase编号: 197843
• 分子式: C22H23NO6S
• 平均质量: 429.48612
• 单一同位素质量: 429.12460846
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)CCNS(=O)(=O)c1ccc(cc1)C)C)C
• Canonical SMILES: O=C(Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H23NO6S/c1-13-5-7-17(8-6-13)30(26,27)23-10-9-20(24)28-18-11-14(2)12-19-21(18)15(3)16(4)22(25)29-19/h5-8,11-12,23H,9-10H2,1-4H3
• InChIKey: MRZXLVRYAYDDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC传统名: 3,4,7-trimethyl-2-oxochromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate

登记号

• PubChem SID: 164253753
• PubChem CID: 1752027

理论计算性质

• Acid pKa: 10.402398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.853698
• LogD (pH = 7.4): 3.8533204
• Log P: 3.8537028
• 摩尔折射率: 112.6554 cm^3
• 极化性: 44.080784 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds