methyl 2-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 534304
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)Cc1n(cnc1)CC
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1cncn1CC
• InChI: InChI=1S/C17H17N3O3/c1-3-19-11-18-9-14(19)10-20-7-6-12-4-5-13(17(22)23-2)8-15(12)16(20)21/h4-9,11H,3,10H2,1-2H3
• InChIKey: VNIUJWWBWYAXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[(3-ethylimidazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[(1-ethyl-1H-imidazol-5-yl)methyl]-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): 1.1830012
• LogD (pH = 7.4): 1.6254796
• Log P: 1.657871
• 摩尔折射率: 87.448 cm^3
• 极化性: 32.231705 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: 1.7
• LOG S: -2.92
• 极化表面积: 66.12 Å^2
• 可自由旋转的化学键: 5