7-fluoro-1-(2-methoxyethyl)-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 375055
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCOC)CN(CCn1nccc1)C
• Canonical SMILES: COCCn1c(=O)c(CN(CCn2cccn2)C)cc2c1cc(F)cc2
• InChI: InChI=1S/C19H23FN4O2/c1-22(8-9-23-7-3-6-21-23)14-16-12-15-4-5-17(20)13-18(15)24(19(16)25)10-11-26-2/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: HCEDXXCPQHJLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-(2-methoxyethyl)-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-1-(2-methoxyethyl)-3-({methyl[2-(pyrazol-1-yl)ethyl]amino}methyl)quinolin-2-one
• 别名: 7-fluoro-1-(2-methoxyethyl)-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9667894
• LogD (pH = 7.4): 0.80610627
• Log P: 1.6100416
• 摩尔折射率: 110.506 cm^3
• 极化性: 37.256172 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.09
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 7