3-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)urea

• ChemBase编号: 672273
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)Nc1cc2[nH]c(=O)cc(c2cc1)C)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)Nc1ccc2c(c1)[nH]c(=O)cc2C)C
• InChI: InChI=1S/C18H22N6O3/c1-11-8-16(25)22-15-9-13(4-5-14(11)15)21-18(26)20-12(2)17-23-19-10-24(17)6-7-27-3/h4-5,8-10,12H,6-7H2,1-3H3,(H,22,25)(H2,20,21,26)
• InChIKey: AYWRPISYXSMVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)urea
• IUPAC传统名: 3-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-1-(4-methyl-2-oxo-1H-quinolin-7-yl)urea
• 别名: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-N'-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.11597
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.488453
• LogD (pH = 7.4): 0.48855838
• Log P: 0.48856053
• 摩尔折射率: 105.5423 cm^3
• 极化性: 37.56455 Å^3
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.72
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 6