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

• ChemBase编号: 196454
• 分子式: C29H29NO6S
• 平均质量: 519.60866
• 单一同位素质量: 519.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(cc(=O)oc2cc(c1)C)CCCC)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)[C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)cc(c2)C
• InChI: InChI=1S/C29H29NO6S/c1-4-5-9-22-18-26(31)35-24-16-20(3)17-25(27(22)24)36-29(32)28(21-10-7-6-8-11-21)30-37(33,34)23-14-12-19(2)13-15-23/h6-8,10-18,28,30H,4-5,9H2,1-3H3/t28-/m1/s1
• InChIKey: IYCWYBIOJMZXBT-MUUNZHRXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252364
• PubChem CID: 3777863

理论计算性质

• Acid pKa: 10.346569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.4912696
• LogD (pH = 7.4): 6.49084
• Log P: 6.491275
• 摩尔折射率: 141.7598 cm^3
• 极化性: 55.480648 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