1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)urea

• ChemBase编号: 483475
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)NCC1(Cn3c(ncc3)C)CC1)c(c2)C
• Canonical SMILES: O=C(Nc1cc2c(C)cc(=O)oc2cc1C)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C21H24N4O3/c1-13-9-19(26)28-18-8-14(2)17(10-16(13)18)24-20(27)23-11-21(4-5-21)12-25-7-6-22-15(25)3/h6-10H,4-5,11-12H2,1-3H3,(H2,23,24,27)
• InChIKey: QZTCCEBPRQJROF-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-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)urea
• IUPAC传统名: 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)urea
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N'-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 13.988233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3095636
• LogD (pH = 7.4): 2.078559
• Log P: 2.321917
• 摩尔折射率: 107.5119 cm^3
• 极化性: 40.141754 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.79
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 5