3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(4-methyl-2-oxo-2H-chromen-7-yl)urea

• ChemBase编号: 469632
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C(=O)(N(Cc1cn(nc1)C)CCOC)Nc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H22N4O4/c1-13-8-18(24)27-17-9-15(4-5-16(13)17)21-19(25)23(6-7-26-3)12-14-10-20-22(2)11-14/h4-5,8-11H,6-7,12H2,1-3H3,(H,21,25)
• InChIKey: AVUJIGSRMPBWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(4-methyl-2-oxo-2H-chromen-7-yl)urea
• IUPAC传统名: 3-(2-methoxyethyl)-1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N-(2-methoxyethyl)-N'-(4-methyl-2-oxo-2H-chromen-7-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.011128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5395485
• LogD (pH = 7.4): 1.5396268
• Log P: 1.5396289
• 摩尔折射率: 113.7232 cm^3
• 极化性: 37.96946 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 1.25
• LOG S: -2.97
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6