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

• ChemBase编号: 420262
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: n1c(oc(c1CNC(=O)c1sc(cc1)COC)C)c1cc(NC(=O)C2CN(CCC2)C)ccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C25H30N4O4S/c1-16-21(13-26-24(31)22-10-9-20(34-22)15-32-3)28-25(33-16)17-6-4-8-19(12-17)27-23(30)18-7-5-11-29(2)14-18/h4,6,8-10,12,18H,5,7,11,13-15H2,1-3H3,(H,26,31)(H,27,30)
• InChIKey: CBHQNQACQKZDGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({[5-(methoxymethyl)thiophen-2-yl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{3-[4-({[5-(methoxymethyl)thiophen-2-yl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-1-methylpiperidine-3-carboxamide
• 别名: N-(3-{4-[({[5-(methoxymethyl)-2-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: 13.355954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36171585
• LogD (pH = 7.4): 1.2478335
• Log P: 2.8210714
• 摩尔折射率: 143.7606 cm^3
• 极化性: 50.565598 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.64
• LOG S: -5.96
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7