N-[2-(diethylamino)ethyl]-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 831147
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1noc(c1)COc1ccc(nc1)C)C)CC
• InChI: InChI=1S/C18H26N4O3/c1-5-22(6-2)10-9-21(4)18(23)17-11-16(25-20-17)13-24-15-8-7-14(3)19-12-15/h7-8,11-12H,5-6,9-10,13H2,1-4H3
• InChIKey: CXVHIEDXMVHOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-methyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2617333
• LogD (pH = 7.4): -0.4691826
• Log P: 1.1543951
• 摩尔折射率: 96.904 cm^3
• 极化性: 36.567757 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -1.7
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6