methyl 2-[3-(1H-imidazol-1-yl)propyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 705632
• 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)ccc2ccn1CCCn1cncc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CCCn1cncc1
• InChI: InChI=1S/C17H17N3O3/c1-23-17(22)14-4-3-13-5-9-20(16(21)15(13)11-14)8-2-7-19-10-6-18-12-19/h3-6,9-12H,2,7-8H2,1H3
• InChIKey: IPTIWGWFCCZQIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(1H-imidazol-1-yl)propyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[3-(imidazol-1-yl)propyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[3-(1H-imidazol-1-yl)propyl]-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): 0.9854336
• LogD (pH = 7.4): 1.4496044
• Log P: 1.5182694
• 摩尔折射率: 87.1637 cm^3
• 极化性: 32.313255 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.09
• 极化表面积: 66.12 Å^2
• 可自由旋转的化学键: 6