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

• ChemBase编号: 606474
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C18H27N5O2/c1-4-15-16(20-13-25-15)18(24)23-8-5-6-14(12-23)17-19-7-9-22(17)11-10-21(2)3/h7,9,13-14H,4-6,8,10-12H2,1-3H3
• InChIKey: CXCJHIWWRBANHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.491193
• LogD (pH = 7.4): -0.5357204
• Log P: 0.9935886
• 摩尔折射率: 96.8944 cm^3
• 极化性: 36.477848 Å^3
• 极化表面积: 67.4 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: 5
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.75
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6