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

• ChemBase编号: 503735
• 分子式: C23H27N5O3S2
• 平均质量: 485.62218
• 单一同位素质量: 485.15553175
• SMILES: n1c(oc(c1CNC(=O)c1nc(sc1)SC)C)c1cc(NC(=O)C2CN(CCC2)C)ccc1
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C23H27N5O3S2/c1-14-18(11-24-21(30)19-13-33-23(27-19)32-3)26-22(31-14)15-6-4-8-17(10-15)25-20(29)16-7-5-9-28(2)12-16/h4,6,8,10,13,16H,5,7,9,11-12H2,1-3H3,(H,24,30)(H,25,29)
• InChIKey: XULXHPWACZFWBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.495292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07429673
• LogD (pH = 7.4): 1.6838461
• Log P: 3.2570841
• 摩尔折射率: 142.5881 cm^3
• 极化性: 50.237583 Å^3
• 极化表面积: 100.36 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: 3.27
• LOG S: -6.36
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6