3-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(4-methyl-2-oxo-2H-chromen-7-yl)-3-propylurea

• ChemBase编号: 757049
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N(Cc1n(ccn1)C)CCC)Nc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: CCCN(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)Cc1nccn1C
• InChI: InChI=1S/C19H22N4O3/c1-4-8-23(12-17-20-7-9-22(17)3)19(25)21-14-5-6-15-13(2)10-18(24)26-16(15)11-14/h5-7,9-11H,4,8,12H2,1-3H3,(H,21,25)
• InChIKey: OCJCDAFDVKGILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(4-methyl-2-oxo-2H-chromen-7-yl)-3-propylurea
• IUPAC传统名: 1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N'-(4-methyl-2-oxo-2H-chromen-7-yl)-N-propylurea

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.008266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6683127
• LogD (pH = 7.4): 2.1988177
• Log P: 2.216447
• 摩尔折射率: 100.2274 cm^3
• 极化性: 37.260273 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5