2-ethyl-N-(1-ethylpiperidin-4-yl)-4-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 737700
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N(CCc2ncccc2)C2CCN(CC2)CC)c(nc(o1)CC)C
• Canonical SMILES: CCN1CCC(CC1)N(C(=O)c1oc(nc1C)CC)CCc1ccccn1
• InChI: InChI=1S/C21H30N4O2/c1-4-19-23-16(3)20(27-19)21(26)25(15-9-17-8-6-7-12-22-17)18-10-13-24(5-2)14-11-18/h6-8,12,18H,4-5,9-11,13-15H2,1-3H3
• InChIKey: XFJQMUUOSQHTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(1-ethylpiperidin-4-yl)-4-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(1-ethylpiperidin-4-yl)-4-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-(1-ethylpiperidin-4-yl)-4-methyl-N-(2-pyridin-2-ylethyl)-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): -1.7003967
• LogD (pH = 7.4): 0.07432931
• Log P: 1.2970009
• 摩尔折射率: 106.0084 cm^3
• 极化性: 40.588272 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.32
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7