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

• ChemBase编号: 601441
• 分子式: C30H29FN4O2
• 平均质量: 496.5752632
• 单一同位素质量: 496.22745441
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN(C(c1n[nH]c(c1)c1ccccc1)C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c(=O)c(CN(C(c2n[nH]c(c2)c2ccccc2)C)C)cc2c1cc(F)cc2
• InChI: InChI=1S/C30H29FN4O2/c1-20(27-17-28(33-32-27)22-9-5-4-6-10-22)34(2)19-24-15-23-12-13-25(31)16-29(23)35(30(24)36)18-21-8-7-11-26(14-21)37-3/h4-17,20H,18-19H2,1-3H3,(H,32,33)
• InChIKey: DZAFXIGXRYZSFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5937958
• LogD (pH = 7.4): 5.049215
• Log P: 5.240358
• 摩尔折射率: 144.8313 cm^3
• 极化性: 55.99539 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.96
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7