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

• ChemBase编号: 196958
• 分子式: C28H27NO6S
• 平均质量: 505.58208
• 单一同位素质量: 505.15590859
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c2c(c(c(=O)oc2cc(c1)C)C)C)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)Cc1ccccc1
• InChI: InChI=1S/C28H27NO6S/c1-17-10-12-22(13-11-17)36(32,33)29-23(16-21-8-6-5-7-9-21)28(31)35-25-15-18(2)14-24-26(25)19(3)20(4)27(30)34-24/h5-15,23,29H,16H2,1-4H3/t23-/m0/s1
• InChIKey: KZVLQZFRXYIUJN-QHCPKHFHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252868
• PubChem CID: 1749997

理论计算性质

• Acid pKa: 10.360466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.8417754
• LogD (pH = 7.4): 5.8413596
• Log P: 5.8417807
• 摩尔折射率: 137.0689 cm^3
• 极化性: 53.645145 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds