7-fluoro-2-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}quinoline-4-carboxamide

• ChemBase编号: 703807
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c12c(c(C(=O)NCC3(CC3)CN3CCOCC3)cc(n1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCC1(CC1)CN1CCOCC1)C
• InChI: InChI=1S/C20H24FN3O2/c1-14-10-17(16-3-2-15(21)11-18(16)23-14)19(25)22-12-20(4-5-20)13-24-6-8-26-9-7-24/h2-3,10-11H,4-9,12-13H2,1H3,(H,22,25)
• InChIKey: PRADIUVXBDVYJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-{[1-(4-morpholinylmethyl)cyclopropyl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.040703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3693662
• LogD (pH = 7.4): 1.7111977
• Log P: 1.847342
• 摩尔折射率: 97.6784 cm^3
• 极化性: 38.528378 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.27
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5