6-ethoxy-3-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 700763
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(Cc1n(cnn1)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1nncn1C)C
• InChI: InChI=1S/C17H21N5O2/c1-4-24-14-5-6-15-12(8-14)7-13(17(23)19-15)9-21(2)10-16-20-18-11-22(16)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,23)
• InChIKey: RONMLDYGYKWAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-({methyl[(4-methyl-1,2,4-triazol-3-yl)methyl]amino}methyl)-1H-quinolin-2-one
• 别名: 6-ethoxy-3-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10683063
• LogD (pH = 7.4): 0.5425781
• Log P: 0.5621989
• 摩尔折射率: 96.3569 cm^3
• 极化性: 34.85606 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.96
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6