7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 666285
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCc1nnc([nH]1)C)CCc1ccccc1
• Canonical SMILES: Cc1nnc([nH]1)CCNCc1cc2ccc(cc2n(c1=O)CCc1ccccc1)F
• InChI: InChI=1S/C23H24FN5O/c1-16-26-22(28-27-16)9-11-25-15-19-13-18-7-8-20(24)14-21(18)29(23(19)30)12-10-17-5-3-2-4-6-17/h2-8,13-14,25H,9-12,15H2,1H3,(H,26,27,28)
• InChIKey: YQGRTEGTXVVQIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-1-(2-phenylethyl)quinolin-2-one
• 别名: 7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-1-(2-phenylethyl)-2(1H)-quinolinone

理论计算性质

JChem

• Log P: 2.136318
• 摩尔折射率: 116.7937 cm^3
• 极化性: 43.345898 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.5035515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80984735
• LogD (pH = 7.4): 0.7715118

Provided by Chembridge

• Log P: 1.89
• LOG S: -5.58
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2