N-(4-methoxy-2-methylphenyl)-3-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 473962
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)ncoc1C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1ncoc1C
• InChI: InChI=1S/C21H27N3O4/c1-14-11-17(27-3)7-8-18(14)23-19(25)9-6-16-5-4-10-24(12-16)21(26)20-15(2)28-13-22-20/h7-8,11,13,16H,4-6,9-10,12H2,1-3H3,(H,23,25)
• InChIKey: WDMHCCRQNWEKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3728278
• LogD (pH = 7.4): 2.3728278
• Log P: 2.3728278
• 摩尔折射率: 107.6796 cm^3
• 极化性: 40.028854 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.09
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6