8-fluoro-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}quinoline-2-carboxamide

• ChemBase编号: 687931
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H24FN3O2/c1-25-11-3-9-23-10-8-14(13-23)12-21-19(24)17-7-6-15-4-2-5-16(20)18(15)22-17/h2,4-7,14H,3,8-13H2,1H3,(H,21,24)
• InChIKey: FJWMASLEDXOMAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-{[1-(3-methoxypropyl)-3-pyrrolidinyl]methyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.022515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5293012
• LogD (pH = 7.4): -0.1765423
• Log P: 1.8311483
• 摩尔折射率: 95.277 cm^3
• 极化性: 37.500664 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.34
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7