3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}propanamide

• ChemBase编号: 862114
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(nnc1)CCC(=O)NCCOc1c2nc(ccc2ccc1)C)C
• Canonical SMILES: O=C(CCc1nncn1C)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C18H21N5O2/c1-13-6-7-14-4-3-5-15(18(14)21-13)25-11-10-19-17(24)9-8-16-22-20-12-23(16)2/h3-7,12H,8-11H2,1-2H3,(H,19,24)
• InChIKey: IOEUOQCTNVCVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}propanamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.338621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41165972
• LogD (pH = 7.4): 0.415684
• Log P: 0.41573557
• 摩尔折射率: 95.2436 cm^3
• 极化性: 37.088955 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.12
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7