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

• ChemBase编号: 195378
• 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)Oc1c(c2oc(=O)c3c(c2cc1)CCCC3)C)C)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)C)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C24H25NO6S/c1-14-8-10-17(11-9-14)32(28,29)25-16(3)23(26)30-21-13-12-19-18-6-4-5-7-20(18)24(27)31-22(19)15(21)2/h8-13,16,25H,4-7H2,1-3H3/t16-/m0/s1
• InChIKey: YMPVNEVTKPIEON-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251288
• PubChem CID: 1748846

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: 47.03115 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