7-butoxy-4-(3-fluoropyridin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 358424
• 分子式: C18H19FN2O2
• 平均质量: 314.3540632
• 单一同位素质量: 314.14305608
• SMILES: C1(c2c(NC(=O)C1)cc(cc2)OCCCC)c1c(F)cncc1
• Canonical SMILES: CCCCOc1ccc2c(c1)NC(=O)CC2c1ccncc1F
• InChI: InChI=1S/C18H19FN2O2/c1-2-3-8-23-12-4-5-14-15(10-18(22)21-17(14)9-12)13-6-7-20-11-16(13)19/h4-7,9,11,15H,2-3,8,10H2,1H3,(H,21,22)
• InChIKey: TVZGLLBLMZWUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-butoxy-4-(3-fluoropyridin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-butoxy-4-(3-fluoropyridin-4-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-butoxy-4-(3-fluoropyridin-4-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.4065695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.028182
• LogD (pH = 7.4): 3.0286922
• Log P: 3.0286992
• 摩尔折射率: 87.2258 cm^3
• 极化性: 32.719154 Å^3
• 极化表面积: 51.22 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: 3.25
• LOG S: -4.26
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5