4-butyl-6-chloro-8-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7-hydroxy-2H-chromen-2-one

• ChemBase编号: 227894
• 分子式: C25H28ClNO5
• 平均质量: 457.94652
• 单一同位素质量: 457.16560068
• SMILES: c1(c2c(c(cc(=O)o2)CCCC)cc(c1O)Cl)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2CN1CCc2c(C1)cc(c(c2)OC)OC)O
• InChI: InChI=1S/C25H28ClNO5/c1-4-5-6-16-11-23(28)32-25-18(16)12-20(26)24(29)19(25)14-27-8-7-15-9-21(30-2)22(31-3)10-17(15)13-27/h9-12,29H,4-8,13-14H2,1-3H3
• InChIKey: FEQAAELNJONUTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-6-chloro-8-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7-hydroxy-2H-chromen-2-one
• IUPAC传统名: 4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one

登记号

• PubChem SID: 164283804
• PubChem CID: 71755013

理论计算性质

• Acid pKa: 5.085034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7206626
• LogD (pH = 7.4): 3.6653132
• Log P: 3.8044462
• 摩尔折射率: 125.8106 cm^3
• 极化性: 48.270947 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds