1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}urea

• ChemBase编号: 608340
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NC(c2oc(nn2)C(C)C)C)cc1
• Canonical SMILES: O=C(NC(c1nnc(o1)C(C)C)C)Nc1ccc(cc1)N1CCN(C1=O)C
• InChI: InChI=1S/C18H24N6O3/c1-11(2)15-21-22-16(27-15)12(3)19-17(25)20-13-5-7-14(8-6-13)24-10-9-23(4)18(24)26/h5-8,11-12H,9-10H2,1-4H3,(H2,19,20,25)
• InChIKey: URYLLXYMZPZUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}urea
• IUPAC传统名: 3-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]-N'-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.581044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85957515
• LogD (pH = 7.4): 0.8595749
• Log P: 0.8595752
• 摩尔折射率: 101.9756 cm^3
• 极化性: 37.37598 Å^3
• 极化表面积: 103.6 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: 1.38
• LOG S: -3.09
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 5