3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]-1-[4-(piperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 837008
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N(C(c1nocc1)C)C)Nc1ccc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: CC(N(C(=O)Nc1ccc(cc1)C(=O)N1CCCCC1)C)c1ccon1
• InChI: InChI=1S/C19H24N4O3/c1-14(17-10-13-26-21-17)22(2)19(25)20-16-8-6-15(7-9-16)18(24)23-11-4-3-5-12-23/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,20,25)
• InChIKey: RMWCLYLKKGOQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]-1-[4-(piperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]-1-[4-(piperidine-1-carbonyl)phenyl]urea
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-N'-[4-(piperidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.795567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2123756
• LogD (pH = 7.4): 2.2123742
• Log P: 2.2123759
• 摩尔折射率: 100.4312 cm^3
• 极化性: 36.94287 Å^3
• 极化表面积: 78.68 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: 0.59
• LOG S: -2.3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4