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

• ChemBase编号: 400647
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N(CCc2ncccc2)C2CCN(CC2)CC)ncoc1C
• Canonical SMILES: CCN1CCC(CC1)N(C(=O)c1ncoc1C)CCc1ccccn1
• InChI: InChI=1S/C19H26N4O2/c1-3-22-11-8-17(9-12-22)23(13-7-16-6-4-5-10-20-16)19(24)18-15(2)25-14-21-18/h4-6,10,14,17H,3,7-9,11-13H2,1-2H3
• InChIKey: AKHIZOXOGDTZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethylpiperidin-4-yl)-5-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-ethylpiperidin-4-yl)-5-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: N-(1-ethylpiperidin-4-yl)-5-methyl-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9824795
• LogD (pH = 7.4): -0.205506
• Log P: 1.0074407
• 摩尔折射率: 97.2495 cm^3
• 极化性: 36.98639 Å^3
• 极化表面积: 62.47 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: 0.62
• LOG S: -0.93
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6