2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-(4-phenylbutan-2-yl)acetamide

• ChemBase编号: 224390
• 分子式: C29H34N2O6
• 平均质量: 506.59006
• 单一同位素质量: 506.24168682
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C29H34N2O6/c1-20(9-10-21-7-5-4-6-8-21)30-29(33)19-37-28-18-36-24(15-25(28)32)17-31-12-11-22-13-26(34-2)27(35-3)14-23(22)16-31/h4-8,13-15,18,20H,9-12,16-17,19H2,1-3H3,(H,30,33)
• InChIKey: YAQZJVRQQZNEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-(4-phenylbutan-2-yl)acetamide
• IUPAC传统名: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-(4-phenylbutan-2-yl)acetamide

登记号

• PubChem SID: 164280300
• PubChem CID: 51052344

理论计算性质

• Acid pKa: 14.982686
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0993314
• LogD (pH = 7.4): 3.5296216
• Log P: 3.5391057
• 摩尔折射率: 143.7832 cm^3
• 极化性: 54.757057 Å^3
• 极化表面积: 86.33 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