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

• ChemBase编号: 650733
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(c1cc2c(nc1)CCCC2)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H26N4O/c1-19(2,3)17(12-23-9-8-20-13-23)22-18(24)15-10-14-6-4-5-7-16(14)21-11-15/h8-11,13,17H,4-7,12H2,1-3H3,(H,22,24)
• InChIKey: LQDZREWHBGYTLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.255874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1698718
• LogD (pH = 7.4): 2.6774008
• Log P: 2.7450578
• 摩尔折射率: 94.6876 cm^3
• 极化性: 36.20204 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.26
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5