N-(4-fluoro-2-methylphenyl)-3-[2-(quinolin-4-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 545922
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1(n(ccn1)CCC(=O)Nc1c(cc(cc1)F)C)c1c2c(ncc1)cccc2
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCn1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C22H19FN4O/c1-15-14-16(23)6-7-19(15)26-21(28)9-12-27-13-11-25-22(27)18-8-10-24-20-5-3-2-4-17(18)20/h2-8,10-11,13-14H,9,12H2,1H3,(H,26,28)
• InChIKey: DBBYPOLWLAYQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[2-(quinolin-4-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[2-(quinolin-4-yl)imidazol-1-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-(2-quinolin-4-yl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.545294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5426307
• LogD (pH = 7.4): 4.050617
• Log P: 4.066298
• 摩尔折射率: 117.2513 cm^3
• 极化性: 41.762394 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: 3.62
• LOG S: -5.02
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5