N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 226303
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cn(CC(C)C)c(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C24H28N2O4/c1-16(2)14-26-15-20(18-7-5-6-8-19(18)24(26)28)23(27)25-12-11-17-9-10-21(29-3)22(13-17)30-4/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,25,27)
• InChIKey: YURVVKIOOXOCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164282213
• PubChem CID: 71692255

理论计算性质

• Acid pKa: 15.153396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3977952
• LogD (pH = 7.4): 3.3978212
• Log P: 3.3978214
• 摩尔折射率: 117.0888 cm^3
• 极化性: 44.666386 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 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