1-{6-[2-(pyridin-3-yl)-1H-imidazol-1-yl]-1,2,3,4-tetrahydroquinolin-1-yl}ethan-1-one

• ChemBase编号: 459942
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(n(c2cc3c(N(C(=O)C)CCC3)cc2)ccn1)c1cnccc1
• Canonical SMILES: CC(=O)N1CCCc2c1ccc(c2)n1ccnc1c1cccnc1
• InChI: InChI=1S/C19H18N4O/c1-14(24)22-10-3-5-15-12-17(6-7-18(15)22)23-11-9-21-19(23)16-4-2-8-20-13-16/h2,4,6-9,11-13H,3,5,10H2,1H3
• InChIKey: HFJACMNXUXAPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[2-(pyridin-3-yl)-1H-imidazol-1-yl]-1,2,3,4-tetrahydroquinolin-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-[2-(pyridin-3-yl)imidazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl}ethanone
• 别名: 1-acetyl-6-(2-pyridin-3-yl-1H-imidazol-1-yl)-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8101906
• LogD (pH = 7.4): 2.1233158
• Log P: 2.1297417
• 摩尔折射率: 112.8406 cm^3
• 极化性: 36.474926 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.49
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2