N-[3-(4-{[2-(cyclohex-1-en-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 467156
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: n1c(oc(c1CNC(=O)CC1=CCCCC1)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: O=C(CC1=CCCCC1)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C25H26N4O3/c1-17-22(16-27-23(30)14-18-8-3-2-4-9-18)29-25(32-17)19-10-7-11-20(15-19)28-24(31)21-12-5-6-13-26-21/h5-8,10-13,15H,2-4,9,14,16H2,1H3,(H,27,30)(H,28,31)
• InChIKey: BZIDZADYJNAMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(cyclohex-1-en-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(4-{[2-(cyclohex-1-en-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• 别名: N-[3-(4-{[(1-cyclohexen-1-ylacetyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.928686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.322134
• LogD (pH = 7.4): 3.3221302
• Log P: 3.3221426
• 摩尔折射率: 134.0456 cm^3
• 极化性: 46.873165 Å^3
• 极化表面积: 97.12 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: 3.48
• LOG S: -6.56
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7