methyl 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 842985
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(=O)c2cc(C(=O)OC)ccc2ccn1CCn1c(ncc1)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CCn1ccnc1C
• InChI: InChI=1S/C17H17N3O3/c1-12-18-6-8-19(12)9-10-20-7-5-13-3-4-14(17(22)23-2)11-15(13)16(20)21/h3-8,11H,9-10H2,1-2H3
• InChIKey: SUEIEQMZPKZKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[2-(2-methylimidazol-1-yl)ethyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 0.56969774
• LogD (pH = 7.4): 1.3400666
• Log P: 1.5813744
• 摩尔折射率: 86.739 cm^3
• 极化性: 32.237446 Å^3
• 极化表面积: 64.43 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: 1.76
• LOG S: -2.97
• 极化表面积: 66.12 Å^2
• 可自由旋转的化学键: 5