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

• ChemBase编号: 196321
• 分子式: C33H29NO6S
• 平均质量: 567.65146
• 单一同位素质量: 567.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c(c(c2cc1)C)Cc1ccccc1)C)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C33H29NO6S/c1-21-14-16-26(17-15-21)41(37,38)34-30(25-12-8-5-9-13-25)33(36)39-29-19-18-27-22(2)28(20-24-10-6-4-7-11-24)32(35)40-31(27)23(29)3/h4-19,30,34H,20H2,1-3H3/t30-/m1/s1
• InChIKey: YQASLNMZUBWCQK-SSEXGKCCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252231
• PubChem CID: 3842835

理论计算性质

• Acid pKa: 10.346569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.131487
• LogD (pH = 7.4): 7.1310573
• Log P: 7.131492
• 摩尔折射率: 157.0099 cm^3
• 极化性: 61.385418 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 8
• 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