2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy}-4H-pyran-4-one

• ChemBase编号: 224355
• 分子式: C30H35N3O7
• 平均质量: 549.6148
• 单一同位素质量: 549.24750048
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C30H35N3O7/c1-36-24-6-4-23(5-7-24)32-10-12-33(13-11-32)30(35)20-40-29-19-39-25(16-26(29)34)18-31-9-8-21-14-27(37-2)28(38-3)15-22(21)17-31/h4-7,14-16,19H,8-13,17-18,20H2,1-3H3
• InChIKey: YYQCDBYLINBYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy}-4H-pyran-4-one
• IUPAC传统名: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy}pyran-4-one

登记号

• PubChem SID: 164280265
• PubChem CID: 51052315

理论计算性质

• Acid pKa: 16.55303
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 2.0160832
• LogD (pH = 7.4): 2.4594193
• Log P: 2.4690723
• 摩尔折射率: 153.3043 cm^3
• 极化性: 57.71054 Å^3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 9
• 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