N-[2-(1H-imidazol-4-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 708579
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(C(=O)NCCc2nc[nH]c2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H18N4O/c20-15(17-6-5-13-9-16-10-19-13)12-7-11-3-1-2-4-14(11)18-8-12/h7-10H,1-6H2,(H,16,19)(H,17,20)
• InChIKey: UZGRIFYNEDRFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.06713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24752364
• LogD (pH = 7.4): 1.0279373
• Log P: 1.0805477
• 摩尔折射率: 76.6792 cm^3
• 极化性: 28.841866 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.32
• LOG S: -2.3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4