4-{[(2E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-en-1-yl]oxy}-1,2-dihydroquinolin-2-one

• ChemBase编号: 181241
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: c1c(c2c([nH]c1=O)cccc2)OC/C=C(/CCC1OC(OC1(C)C)(C)C)\C
• Canonical SMILES: C/C(=C\COc1cc(=O)[nH]c2c1cccc2)/CCC1OC(OC1(C)C)(C)C
• InChI: InChI=1S/C22H29NO4/c1-15(10-11-19-21(2,3)27-22(4,5)26-19)12-13-25-18-14-20(24)23-17-9-7-6-8-16(17)18/h6-9,12,14,19H,10-11,13H2,1-5H3,(H,23,24)/b15-12+
• InChIKey: KSRUHPZOGHKBJG-NTCAYCPXSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-en-1-yl]oxy}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{[(2E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-en-1-yl]oxy}-1H-quinolin-2-one

登记号

• PubChem SID: 164237151
• PubChem CID: 5338263

理论计算性质

• Acid pKa: 13.022987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5393689
• LogD (pH = 7.4): 3.539368
• Log P: 3.539369
• 摩尔折射率: 109.3981 cm^3
• 极化性: 41.188683 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds