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

• ChemBase编号: 556219
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: n1c(oc(c1CNC(=O)c1cc2c(OCO2)cc1)C)c1cc(NC(=O)C2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28N4O5/c1-16-21(13-27-24(31)17-8-9-22-23(12-17)34-15-33-22)29-26(35-16)18-5-3-7-20(11-18)28-25(32)19-6-4-10-30(2)14-19/h3,5,7-9,11-12,19H,4,6,10,13-15H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: URGGBUBDTQLXAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-(3-{4-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-1-methylpiperidine-3-carboxamide
• 别名: N-[3-(4-{[(1,3-benzodioxol-5-ylcarbonyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.571438
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6595802
• LogD (pH = 7.4): 0.9499693
• Log P: 2.5232072
• 摩尔折射率: 141.2864 cm^3
• 极化性: 49.981796 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.71
• LOG S: -5.22
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6