2-(3-methoxyphenoxymethyl)-N-(1-methylpiperidin-3-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 491136
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NC1CN(CCC1)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NC1CCCN(C1)C
• InChI: InChI=1S/C18H23N3O4/c1-21-8-4-5-13(10-21)19-18(22)16-11-25-17(20-16)12-24-15-7-3-6-14(9-15)23-2/h3,6-7,9,11,13H,4-5,8,10,12H2,1-2H3,(H,19,22)
• InChIKey: OEUYOQMRQCLOQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxymethyl)-N-(1-methylpiperidin-3-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-methoxyphenoxymethyl)-N-(1-methylpiperidin-3-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-methoxyphenoxy)methyl]-N-(1-methylpiperidin-3-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.320741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7461256
• LogD (pH = 7.4): 0.92867935
• Log P: 1.34181
• 摩尔折射率: 92.4668 cm^3
• 极化性: 35.658398 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.15
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6