3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-7-fluoro-1-[(3-methoxyphenyl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 456875
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCn1nc(cc1C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c(=O)c(CNCCn2nc(cc2C)C)cc2c1cc(F)cc2
• InChI: InChI=1S/C25H27FN4O2/c1-17-11-18(2)30(28-17)10-9-27-15-21-13-20-7-8-22(26)14-24(20)29(25(21)31)16-19-5-4-6-23(12-19)32-3/h4-8,11-14,27H,9-10,15-16H2,1-3H3
• InChIKey: VXAWZYKIXHEXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-7-fluoro-1-[(3-methoxyphenyl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}methyl)-7-fluoro-1-[(3-methoxyphenyl)methyl]quinolin-2-one
• 别名: 3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-7-fluoro-1-(3-methoxybenzyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47850773
• LogD (pH = 7.4): 2.192004
• Log P: 3.1717026
• 摩尔折射率: 134.9848 cm^3
• 极化性: 46.64988 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.2
• LOG S: -5.47
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7