1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

• ChemBase编号: 321777
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc2c(oc(=O)cc2C)cc1C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C19H22N4O4/c1-11-8-18(24)27-17-7-12(2)14(9-13(11)17)21-19(25)22-15(10-26-4)16-5-6-20-23(16)3/h5-9,15H,10H2,1-4H3,(H2,21,22,25)
• InChIKey: BWHVYMBZVVVRHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea
• IUPAC传统名: 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]urea
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N'-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.899133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8090417
• LogD (pH = 7.4): 1.8091409
• Log P: 1.8091424
• 摩尔折射率: 113.4154 cm^3
• 极化性: 37.894997 Å^3
• 极化表面积: 94.48 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: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.32
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 5