N-[2-(dimethylamino)ethyl]-8-fluoro-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide

• ChemBase编号: 652730
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: n1c(C(=O)N(CC2OCCC2)CCN(C)C)ccc2c1c(F)ccc2
• Canonical SMILES: CN(CCN(C(=O)c1ccc2c(n1)c(F)ccc2)CC1CCCO1)C
• InChI: InChI=1S/C19H24FN3O2/c1-22(2)10-11-23(13-15-6-4-12-25-15)19(24)17-9-8-14-5-3-7-16(20)18(14)21-17/h3,5,7-9,15H,4,6,10-13H2,1-2H3
• InChIKey: NHVGYEDTKPHNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-8-fluoro-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-8-fluoro-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-8-fluoro-N-(tetrahydro-2-furanylmethyl)-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45954096
• LogD (pH = 7.4): 1.2958574
• Log P: 2.3946786
• 摩尔折射率: 94.9693 cm^3
• 极化性: 37.500538 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6