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

• ChemBase编号: 502446
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: n1c(oc(c1CNC(=O)c1c(SC)cccc1)C)c1cc(NC(=O)C2CN(CCC2)C)ccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C26H30N4O3S/c1-17-22(15-27-25(32)21-11-4-5-12-23(21)34-3)29-26(33-17)18-8-6-10-20(14-18)28-24(31)19-9-7-13-30(2)16-19/h4-6,8,10-12,14,19H,7,9,13,15-16H2,1-3H3,(H,27,32)(H,28,31)
• InChIKey: UFARZPXSSMNQDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{3-[5-methyl-4-({[2-(methylsulfanyl)phenyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}piperidine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{3-[5-methyl-4-({[2-(methylsulfanyl)phenyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}piperidine-3-carboxamide
• 别名: 1-methyl-N-{3-[5-methyl-4-({[2-(methylthio)benzoyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.542211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34540355
• LogD (pH = 7.4): 1.954953
• Log P: 3.5281909
• 摩尔折射率: 148.2784 cm^3
• 极化性: 52.38653 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -6.27
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6