7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase编号: 196119
• 分子式: C26H31NO6S
• 平均质量: 485.59244
• 单一同位素质量: 485.18720872
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1c2c(cc(=O)oc2cc(c1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C)cc(c2)C
• InChI: InChI=1S/C26H31NO6S/c1-4-8-20-17-25(29)33-23-16-19(3)15-22(26(20)23)32-24(28)9-6-5-7-14-27-34(30,31)21-12-10-18(2)11-13-21/h10-13,15-17,27H,4-9,14H2,1-3H3
• InChIKey: HCKVVBLNHPAMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC传统名: 7-methyl-2-oxo-4-propylchromen-5-yl 6-(4-methylbenzenesulfonamido)hexanoate

登记号

• PubChem SID: 164252029
• PubChem CID: 1800118

理论计算性质

• Acid pKa: 10.4040575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5250835
• LogD (pH = 7.4): 5.5247073
• Log P: 5.5250883
• 摩尔折射率: 131.4573 cm^3
• 极化性: 51.426743 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 11
• 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