3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea

• ChemBase编号: 440100
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: n1c(n[nH]c1NC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C)c1occc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)Nc1[nH]nc(n1)c1ccco1)C
• InChI: InChI=1S/C19H18N6O3/c1-25(11-12-7-8-14(27-2)16-13(12)5-3-9-20-16)19(26)22-18-21-17(23-24-18)15-6-4-10-28-15/h3-10H,11H2,1-2H3,(H2,21,22,23,24,26)
• InChIKey: UYUUSCCSCQWOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea
• IUPAC传统名: 3-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea
• 别名: N'-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 6.8501744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9322305
• LogD (pH = 7.4): 2.334697
• Log P: 2.95109
• 摩尔折射率: 114.525 cm^3
• 极化性: 40.00433 Å^3
• 极化表面积: 109.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.54
• 极化表面积: 109.17 Å^2
• 可自由旋转的化学键: 5