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

• ChemBase编号: 195494
• 分子式: C25H29NO6S
• 平均质量: 471.56586
• 单一同位素质量: 471.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(c(c(=O)oc2cc(c1)C)C)C)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29NO6S/c1-6-7-8-20(26-33(29,30)19-11-9-15(2)10-12-19)25(28)32-22-14-16(3)13-21-23(22)17(4)18(5)24(27)31-21/h9-14,20,26H,6-8H2,1-5H3/t20-/m1/s1
• InChIKey: KTULRHGHHNYNRG-HXUWFJFHSA-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)hexanoate
• IUPAC传统名: 3,4,7-trimethyl-2-oxochromen-5-yl 2-(4-methylbenzenesulfonamido)hexanoate

登记号

• PubChem SID: 164251404
• PubChem CID: 3776457

理论计算性质

• Acid pKa: 10.3615465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.597109
• LogD (pH = 7.4): 5.596694
• Log P: 5.597114
• 摩尔折射率: 126.1759 cm^3
• 极化性: 49.5889 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