N-(6-{1-hydroxy-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-3-yl}hex-4-yn-1-yl)methanesulfonamide

• ChemBase编号: 128679
• 分子式: C23H31NO4S
• 平均质量: 417.56154
• 单一同位素质量: 417.19737948
• SMILES: O=S(=O)(C)NCCCC#CCc1cc(O)c2c(c1)OC(C)(C)C1C2CC(=CC1)C
• Canonical SMILES: CC1=CCC2C(C1)c1c(O)cc(cc1OC2(C)C)CC#CCCCNS(=O)(=O)C
• InChI: InChI=1S/C23H31NO4S/c1-16-10-11-19-18(13-16)22-20(25)14-17(15-21(22)28-23(19,2)3)9-7-5-6-8-12-24-29(4,26)27/h10,14-15,18-19,24-25H,6,8-9,11-13H2,1-4H3
• InChIKey: DJTGGIYZQHHLGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-{1-hydroxy-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-3-yl}hex-4-yn-1-yl)methanesulfonamide
• IUPAC传统名: N-(6-{1-hydroxy-6,6,9-trimethyl-6aH,7H,10H,10aH-benzo[c]isochromen-3-yl}hex-4-yn-1-yl)methanesulfonamide
• 别名: O-2050

登记号

• PubChem SID: 162222985
• PubChem CID: 11212235; 16102146
• 维基百科标题: O-2050

理论计算性质

• Acid pKa: 9.840444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7437377
• LogD (pH = 7.4): 3.7421956
• Log P: 3.7437575
• 摩尔折射率: 117.3269 cm^3
• 极化性: 45.349957 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true