2-ethyl-4-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 702041
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2ccncc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(C1CCN(CC1)C)Cc1ccncc1)C
• InChI: InChI=1S/C19H26N4O2/c1-4-17-21-14(2)18(25-17)19(24)23(13-15-5-9-20-10-6-15)16-7-11-22(3)12-8-16/h5-6,9-10,16H,4,7-8,11-13H2,1-3H3
• InChIKey: LSOJYTBGSLSSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2369094
• LogD (pH = 7.4): -0.36622867
• Log P: 0.62170833
• 摩尔折射率: 97.0826 cm^3
• 极化性: 36.907173 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -1.61
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5