3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 759060
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(=O)N(c2cc(NC(=O)N(Cc3c(onc3C)C)C)ccc2)CCN1C
• Canonical SMILES: CN(C(=O)Nc1cccc(c1)N1CCN(C1=O)C)Cc1c(C)noc1C
• InChI: InChI=1S/C18H23N5O3/c1-12-16(13(2)26-20-12)11-22(4)17(24)19-14-6-5-7-15(10-14)23-9-8-21(3)18(23)25/h5-7,10H,8-9,11H2,1-4H3,(H,19,24)
• InChIKey: UPIJUQJYHCHSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-N'-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.114691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78872836
• LogD (pH = 7.4): 0.78876954
• Log P: 0.78877085
• 摩尔折射率: 99.6669 cm^3
• 极化性: 36.307083 Å^3
• 极化表面积: 81.92 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.81
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 4