3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 2-(4-methylbenzenesulfonamido)propanoate

• ChemBase编号: 195434
• 分子式: C24H25NO6S
• 平均质量: 455.5234
• 单一同位素质量: 455.14025853
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c2c3c(c(=O)oc2cc(c1)C)CCCC3)C)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)C)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C24H25NO6S/c1-14-8-10-17(11-9-14)32(28,29)25-16(3)23(26)30-20-12-15(2)13-21-22(20)18-6-4-5-7-19(18)24(27)31-21/h8-13,16,25H,4-7H2,1-3H3/t16-/m0/s1
• InChIKey: GVBGKZMFTWAQOQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 2-(4-methylbenzenesulfonamido)propanoate
• IUPAC传统名: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 2-(4-methylbenzenesulfonamido)propanoate

登记号

• PubChem SID: 164251344
• PubChem CID: 1748952

理论计算性质

• Acid pKa: 10.362447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6108603
• LogD (pH = 7.4): 4.6104465
• Log P: 4.6108656
• 摩尔折射率: 119.8497 cm^3
• 极化性: 47.03122 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

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