N-(5-{1-hydroxy-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-3-yl}-5-methylhexyl)ethane-1-sulfonamide

• ChemBase编号: 128680
• 分子式: C25H39NO4S
• 平均质量: 449.64646
• 单一同位素质量: 449.25997973
• SMILES: C12CC=C(C)CC1c1c(OC2(C)C)cc(C(C)(C)CCCCNS(=O)(=O)CC)cc1O
• Canonical SMILES: CCS(=O)(=O)NCCCCC(c1cc(O)c2c(c1)OC(C1C2CC(=CC1)C)(C)C)(C)C
• InChI: InChI=1S/C25H39NO4S/c1-7-31(28,29)26-13-9-8-12-24(3,4)18-15-21(27)23-19-14-17(2)10-11-20(19)25(5,6)30-22(23)16-18/h10,15-16,19-20,26-27H,7-9,11-14H2,1-6H3
• InChIKey: UMJJTCXPFDHKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{1-hydroxy-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-3-yl}-5-methylhexyl)ethane-1-sulfonamide
• IUPAC传统名: N-(5-{1-hydroxy-6,6,9-trimethyl-6aH,7H,10H,10aH-benzo[c]isochromen-3-yl}-5-methylhexyl)ethanesulfonamide
• 别名: O-2113

登记号

• PubChem SID: 162222986
• PubChem CID: 11775273
• Chemspider ID: 26333261
• 维基百科标题: O-2113

理论计算性质

• Acid pKa: 9.980837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.810531
• LogD (pH = 7.4): 4.8094144
• Log P: 4.8105454
• 摩尔折射率: 127.2606 cm^3
• 极化性: 50.050945 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true