5-[2-(1-ethylpiperidin-4-yl)acetyl]-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 419442
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c2CN(C(=O)CC3CCN(CC3)CC)CCc2on1)C(=O)N(C)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCc2c(C1)c(no2)C(=O)N(C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-21-8-5-13(6-9-21)11-16(23)22-10-7-15-14(12-22)17(19-25-15)18(24)20(2)3/h13H,4-12H2,1-3H3
• InChIKey: NAOFBFSEDAISPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-ethylpiperidin-4-yl)acetyl]-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(1-ethylpiperidin-4-yl)acetyl]-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(1-ethyl-4-piperidinyl)acetyl]-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.271259
• LogD (pH = 7.4): -1.7010038
• Log P: -0.0468515
• 摩尔折射率: 97.1612 cm^3
• 极化性: 36.2506 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.27
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4