({5-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 745612
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(C(=O)N2CC(c3n(c(nn3)CN(C)C)C)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C)C
• InChI: InChI=1S/C18H28N6O2/c1-6-15-19-12(2)16(26-15)18(25)24-9-7-8-13(10-24)17-21-20-14(23(17)5)11-22(3)4/h13H,6-11H2,1-5H3
• InChIKey: PKIDHFZVTDCQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2415605
• LogD (pH = 7.4): -0.25509351
• Log P: -0.20390654
• 摩尔折射率: 101.1961 cm^3
• 极化性: 37.38323 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: -1.04
• LOG S: -2.25
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5