5-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 842978
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(ncoc1C)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1ncoc1C
• InChI: InChI=1S/C18H23N3O2/c1-13-4-3-9-21(11-13)16-7-5-15(6-8-16)10-19-18(22)17-14(2)23-12-20-17/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,19,22)
• InChIKey: NTGMERIMLSVDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-[4-(3-methylpiperidin-1-yl)benzyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 极化性: 33.810703 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.276303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.293083
• LogD (pH = 7.4): 2.616547
• Log P: 2.6227212
• 摩尔折射率: 91.175 cm^3

Provided by Chembridge

• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.67