N-[3-(4-{[(5-acetylthiophen-3-yl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-1-methylpiperidine-3-carboxamide

• ChemBase编号: 374343
• 分子式: C25H28N4O4S
• 平均质量: 480.57922
• 单一同位素质量: 480.1831264
• SMILES: n1c(oc(c1CNC(=O)c1cc(sc1)C(=O)C)C)c1cc(NC(=O)C2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C25H28N4O4S/c1-15(30)22-11-19(14-34-22)23(31)26-12-21-16(2)33-25(28-21)17-6-4-8-20(10-17)27-24(32)18-7-5-9-29(3)13-18/h4,6,8,10-11,14,18H,5,7,9,12-13H2,1-3H3,(H,26,31)(H,27,32)
• InChIKey: LSXLLHSZELZNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[(5-acetylthiophen-3-yl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-{[(5-acetylthiophen-3-yl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-1-methylpiperidine-3-carboxamide
• 别名: N-{3-[4-({[(5-acetyl-3-thienyl)carbonyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.477778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81228465
• LogD (pH = 7.4): 0.79726475
• Log P: 2.3705027
• 摩尔折射率: 142.8122 cm^3
• 极化性: 49.943527 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.79
• LOG S: -5.86
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 7