N-{2-[({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]quinolin-6-yl}acetamide

• ChemBase编号: 644196
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(cnn1)CCOC)CN(Cc1nc2c(cc(NC(=O)C)cc2)cc1)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1ccc2c(n1)ccc(c2)NC(=O)C)C
• InChI: InChI=1S/C19H24N6O2/c1-14(26)21-16-6-7-18-15(10-16)4-5-17(22-18)11-24(2)12-19-23-20-13-25(19)8-9-27-3/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,21,26)
• InChIKey: RAPMOTLABIIXQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3127365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07374242
• LogD (pH = 7.4): 0.28344655
• Log P: 0.28689793
• 摩尔折射率: 105.9136 cm^3
• 极化性: 40.529617 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.47
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8