5,5-dimethyl-8-(2-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1H,2H,3H,4H,5H-chromeno[4,3-c]pyridin-10-ol

• ChemBase编号: 125559
• 分子式: C26H37NO2
• 平均质量: 395.57748
• 单一同位素质量: 395.28242943
• SMILES: c1c(C(C)(C)CCCCCC)cc(O)c2c1OC(C)(C)C1=C2CN(CC1)CC#C
• Canonical SMILES: CCCCCCC(c1cc(O)c2c(c1)OC(C1=C2CN(CC#C)CC1)(C)C)(C)C
• InChI: InChI=1S/C26H37NO2/c1-7-9-10-11-13-25(3,4)19-16-22(28)24-20-18-27(14-8-2)15-12-21(20)26(5,6)29-23(24)17-19/h2,16-17,28H,7,9-15,18H2,1,3-6H3
• InChIKey: OHJTZQQBYDAYHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-8-(2-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1H,2H,3H,4H,5H-chromeno[4,3-c]pyridin-10-ol
• IUPAC传统名: 5,5-dimethyl-8-(2-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1H,3H,4H-chromeno[4,3-c]pyridin-10-ol
• 别名: A-40174

登记号

• CAS号: 26685-57-4
• PubChem SID: 162219909
• PubChem CID: 71308142; 99040
• CHEMBL: 66108
• Chemspider ID: 89464
• 维基百科标题: A-40174

理论计算性质

• Acid pKa: 6.4453506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.56423
• LogD (pH = 7.4): 5.5052214
• Log P: 6.063485
• 摩尔折射率: 122.0173 cm^3
• 极化性: 47.197765 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false