methyl 2-[2-(dimethylcarbamoyl)ethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 462761
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(=O)c2cc(C(=O)OC)ccc2ccn1CCC(=O)N(C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CCC(=O)N(C)C
• InChI: InChI=1S/C16H18N2O4/c1-17(2)14(19)7-9-18-8-6-11-4-5-12(16(21)22-3)10-13(11)15(18)20/h4-6,8,10H,7,9H2,1-3H3
• InChIKey: JQXOUKJICRVRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(dimethylcarbamoyl)ethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[2-(dimethylcarbamoyl)ethyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9067883
• LogD (pH = 7.4): 0.9067883
• Log P: 0.9067883
• 摩尔折射率: 82.7574 cm^3
• 极化性: 30.817232 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.39
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 5