3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 644456
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(=O)n(c2c(o1)ccc(c2)NC(=O)NCc1n(cnc1)CC(C)C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1ccc2c(c1)n(C)c(=O)o2)C
• InChI: InChI=1S/C17H21N5O3/c1-11(2)9-22-10-18-7-13(22)8-19-16(23)20-12-4-5-15-14(6-12)21(3)17(24)25-15/h4-7,10-11H,8-9H2,1-3H3,(H2,19,20,23)
• InChIKey: NPYANULOBUNLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}urea
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.532412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8423194
• LogD (pH = 7.4): 1.2850152
• Log P: 1.317517
• 摩尔折射率: 93.9023 cm^3
• 极化性: 34.900875 Å^3
• 极化表面积: 88.49 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: 1.18
• LOG S: -2.71
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 5