2-methoxy-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}quinoline-4-carboxamide

• ChemBase编号: 407959
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1c2c(nc(c1)OC)cccc2)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc(OC)nc2c1cccc2)C
• InChI: InChI=1S/C19H23N5O3/c1-13(18-23-20-12-24(18)9-6-10-26-2)21-19(25)15-11-17(27-3)22-16-8-5-4-7-14(15)16/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,21,25)
• InChIKey: ZSPVIEZGSFDBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 2-methoxy-N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}quinoline-4-carboxamide
• 别名: 2-methoxy-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.498881
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1660259
• LogD (pH = 7.4): 1.166144
• Log P: 1.1661456
• 摩尔折射率: 103.1412 cm^3
• 极化性: 39.491257 Å^3
• 极化表面积: 91.16 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: 1.03
• LOG S: -2.77
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8