5,8-dimethoxy-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methylquinolin-2-amine

• ChemBase编号: 431436
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n(cnn1)CCCOC)C(Nc1nc2c(c(c1)C)c(ccc2OC)OC)C
• Canonical SMILES: COCCCn1cnnc1C(Nc1cc(C)c2c(n1)c(OC)ccc2OC)C
• InChI: InChI=1S/C20H27N5O3/c1-13-11-17(23-19-16(28-5)8-7-15(27-4)18(13)19)22-14(2)20-24-21-12-25(20)9-6-10-26-3/h7-8,11-12,14H,6,9-10H2,1-5H3,(H,22,23)
• InChIKey: DULXTEWEBQIWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethoxy-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methylquinolin-2-amine
• IUPAC传统名: 5,8-dimethoxy-N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-4-methylquinolin-2-amine
• 别名: 5,8-dimethoxy-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methylquinolin-2-amine

理论计算性质

JChem

• 极化性: 42.066853 Å^3
• 极化表面积: 83.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 17.77359
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6251727
• LogD (pH = 7.4): 1.9149959
• Log P: 1.9203575
• 摩尔折射率: 110.8643 cm^3

Provided by Chembridge

• 极化表面积: 83.32 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.77