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

• ChemBase编号: 409916
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: n1c(oc(c1CNC(=O)c1noc(c1)C(C)C)C)c1cc(NC(=O)C2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C25H31N5O4/c1-15(2)22-12-20(29-34-22)24(32)26-13-21-16(3)33-25(28-21)17-7-5-9-19(11-17)27-23(31)18-8-6-10-30(4)14-18/h5,7,9,11-12,15,18H,6,8,10,13-14H2,1-4H3,(H,26,32)(H,27,31)
• InChIKey: CNJXOPCYOPCQJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.160958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44535506
• LogD (pH = 7.4): 1.1641936
• Log P: 2.737426
• 摩尔折射率: 140.7348 cm^3
• 极化性: 48.962776 Å^3
• 极化表面积: 113.5 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: 7
• 质子供体: 2
• Log P: 2.77
• LOG S: -6.02
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 6