3-(dimethyl-1,2-oxazol-4-yl)-1-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea

• ChemBase编号: 716238
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(c(onc1C)C)NC(=O)NCC1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C17H28N4O3/c1-12-16(13(2)24-20-12)19-17(22)18-10-14-4-3-7-21(11-14)15-5-8-23-9-6-15/h14-15H,3-11H2,1-2H3,(H2,18,19,22)
• InChIKey: LAGHYHYPVHYJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 10.832889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1364667
• LogD (pH = 7.4): -1.9946886
• Log P: 0.048188828
• 摩尔折射率: 94.3234 cm^3
• 极化性: 35.07332 Å^3
• 极化表面积: 79.63 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: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.85
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 4