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

• ChemBase编号: 859625
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1oc(c(c1C)CCCNC(=O)Nc1cc(C(=O)N2CCCCC2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C21H28N4O3/c1-15-19(16(2)28-24-15)10-7-11-22-21(27)23-18-9-6-8-17(14-18)20(26)25-12-4-3-5-13-25/h6,8-9,14H,3-5,7,10-13H2,1-2H3,(H2,22,23,27)
• InChIKey: GATOJSSNKWBUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.216873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4025707
• LogD (pH = 7.4): 2.402624
• Log P: 2.402625
• 摩尔折射率: 110.66 cm^3
• 极化性: 40.461685 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.78
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6