N-methyl-N-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 709242
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(C(=O)N2CC(N(C(=O)C)C)CC2)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: CC(=O)N(C1CCN(C1)C(=O)c1noc(c1)COc1ccc(nc1)C)C
• InChI: InChI=1S/C18H22N4O4/c1-12-4-5-15(9-19-12)25-11-16-8-17(20-26-16)18(24)22-7-6-14(10-22)21(3)13(2)23/h4-5,8-9,14H,6-7,10-11H2,1-3H3
• InChIKey: GPNMMSMCEDKYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-methyl-N-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-methyl-N-{1-[(5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazol-3-yl)carbonyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5928369
• LogD (pH = 7.4): -0.38756153
• Log P: -0.38412458
• 摩尔折射率: 94.2446 cm^3
• 极化性: 35.588127 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -1.89
• LOG S: -1.51
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5