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

• ChemBase编号: 619428
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(occ1CN1CC(CNC(=O)NCC)CCC1)C(C)C
• Canonical SMILES: CCNC(=O)NCC1CCCN(C1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C16H28N4O2/c1-4-17-16(21)18-8-13-6-5-7-20(9-13)10-14-11-22-15(19-14)12(2)3/h11-13H,4-10H2,1-3H3,(H2,17,18,21)
• InChIKey: ZLTUTSKPHJAJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]urea
• IUPAC传统名: 3-ethyl-1-({1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-3-yl}methyl)urea
• 别名: N-ethyl-N'-({1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.525777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4947458
• LogD (pH = 7.4): 0.9164726
• Log P: 1.083713
• 摩尔折射率: 86.2968 cm^3
• 极化性: 33.321133 Å^3
• 极化表面积: 70.4 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: 0.61
• LOG S: -1.97
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 6