1-methyl-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase编号: 751782
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(=O)[nH]c2c(o1)cc(NC(=O)N(Cc1noc(c1)C(C)C)C)cc2
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)Nc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C16H18N4O4/c1-9(2)13-7-11(19-24-13)8-20(3)15(21)17-10-4-5-12-14(6-10)23-16(22)18-12/h4-7,9H,8H2,1-3H3,(H,17,21)(H,18,22)
• InChIKey: MIGDQDVATQJRFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 1-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-1-methyl-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-N'-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 9.51916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9406501
• LogD (pH = 7.4): 1.9375666
• Log P: 1.9406905
• 摩尔折射率: 89.275 cm^3
• 极化性: 32.27887 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.86
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4