methyl 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate

• ChemBase编号: 198651
• 分子式: C29H31NO7
• 平均质量: 505.55894
• 单一同位素质量: 505.21005234
• SMILES: N1(C(c2c(CC1=O)cc(c(c2)OCC)OCC)c1cc(c(cc1)OC)OC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)N(C2c1ccc(c(c1)OC)OC)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C29H31NO7/c1-6-36-25-15-20-16-27(31)30(21-11-8-18(9-12-21)29(32)35-5)28(22(20)17-26(25)37-7-2)19-10-13-23(33-3)24(14-19)34-4/h8-15,17,28H,6-7,16H2,1-5H3
• InChIKey: PYOFNGXHJPGGIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate
• IUPAC传统名: methyl 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate

登记号

• PubChem SID: 164254561
• PubChem CID: 3710965

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.5312376
• LogD (pH = 7.4): 4.5312376
• Log P: 4.5312376
• 摩尔折射率: 138.9715 cm^3
• 极化性: 53.682114 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 10
• 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