4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(2-methylpropyl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 227072
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)cn(c(=O)c2c1cccc2)CC(C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cn(CC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C25H28N2O4/c1-16(2)13-27-15-21(19-7-5-6-8-20(19)24(27)28)25(29)26-10-9-17-11-22(30-3)23(31-4)12-18(17)14-26/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3
• InChIKey: KUWSVUQTKRWFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(2-methylpropyl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-methylpropyl)isoquinolin-1-one

登记号

• PubChem SID: 164282982
• PubChem CID: 71754210

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3726885
• LogD (pH = 7.4): 3.3727243
• Log P: 3.3727248
• 摩尔折射率: 120.5401 cm^3
• 极化性: 45.77506 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 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