N-[2-(1H-imidazol-1-yl)propyl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 356753
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCC(n1cncc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCC(n1cncc1)C)c(c(n2)C)C
• InChI: InChI=1S/C19H22N4O/c1-12-5-6-17-16(9-12)18(14(3)15(4)22-17)19(24)21-10-13(2)23-8-7-20-11-23/h5-9,11,13H,10H2,1-4H3,(H,21,24)
• InChIKey: FPCLRAFFAJNJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)propyl]-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)propyl]-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)propyl]-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.500246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1452138
• LogD (pH = 7.4): 2.622845
• Log P: 2.6869316
• 摩尔折射率: 94.9876 cm^3
• 极化性: 37.013622 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.57
• LOG S: -3.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4