N-[2-(1H-imidazol-4-yl)ethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 676663
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: C1(=O)NC(C(=O)NCCc2nc[nH]c2)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H16N4O2/c20-14-12-4-2-1-3-10(12)7-13(19-14)15(21)17-6-5-11-8-16-9-18-11/h1-4,8-9,13H,5-7H2,(H,16,18)(H,17,21)(H,19,20)
• InChIKey: DYUGCORJZOXTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.087264
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6704886
• LogD (pH = 7.4): 0.066584565
• Log P: 0.118611455
• 摩尔折射率: 77.6361 cm^3
• 极化性: 29.275438 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.96
• LOG S: -1.76
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4