5-[(3-fluorophenyl)methyl]-7-({[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 364001
• 分子式: C25H25FN4O3
• 平均质量: 448.4894032
• 单一同位素质量: 448.1910689
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCc1c(n(nc1C)C)C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(=O)c(CNCc2c(C)nn(c2C)C)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C25H25FN4O3/c1-15-21(16(2)29(3)28-15)12-27-11-19-8-18-9-23-24(33-14-32-23)10-22(18)30(25(19)31)13-17-5-4-6-20(26)7-17/h4-10,27H,11-14H2,1-3H3
• InChIKey: FXLTVIUSNKPQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-7-({[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-7-({[(trimethylpyrazol-4-yl)methyl]amino}methyl)-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 5-(3-fluorobenzyl)-7-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4848509
• LogD (pH = 7.4): 2.215275
• Log P: 2.8753595
• 摩尔折射率: 134.8121 cm^3
• 极化性: 46.611927 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.87
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6