3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 374922
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(CN(C(=O)Nc2ccc(OC3CCN(CC3)C)cc2)C)c(onc1C)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H28N4O3/c1-14-19(15(2)27-22-14)13-24(4)20(25)21-16-5-7-17(8-6-16)26-18-9-11-23(3)12-10-18/h5-8,18H,9-13H2,1-4H3,(H,21,25)
• InChIKey: NJXITNPYWZPLFN-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-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 14.015591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3247545
• LogD (pH = 7.4): 0.41101927
• Log P: 1.6138476
• 摩尔折射率: 107.1012 cm^3
• 极化性: 39.818424 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 1.73
• LOG S: -3.39
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5