N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 546891
• 分子式: C20H18FN3O
• 平均质量: 335.3748232
• 单一同位素质量: 335.14339043
• SMILES: n1c(C(=O)NC(C2CC2)c2nc(ccc2)C)ccc2c1c(F)ccc2
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H18FN3O/c1-12-4-2-7-16(22-12)19(14-8-9-14)24-20(25)17-11-10-13-5-3-6-15(21)18(13)23-17/h2-7,10-11,14,19H,8-9H2,1H3,(H,24,25)
• InChIKey: VEMILUIBWALMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[cyclopropyl(6-methyl-2-pyridinyl)methyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.961912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3762362
• LogD (pH = 7.4): 3.4449925
• Log P: 3.4459455
• 摩尔折射率: 92.0111 cm^3
• 极化性: 36.529736 Å^3
• 极化表面积: 54.88 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: 3.01
• LOG S: -2.92
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4