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

• ChemBase编号: 322552
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1c(oc(c1CNC(=O)CC(C)(C)C)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: O=C(CC(C)(C)C)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C23H26N4O3/c1-15-19(14-25-20(28)12-23(2,3)4)27-22(30-15)16-7-9-18(10-8-16)26-21(29)17-6-5-11-24-13-17/h5-11,13H,12,14H2,1-4H3,(H,25,28)(H,26,29)
• InChIKey: MQTKIGJQENVJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(3,3-dimethylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(4-{4-[(3,3-dimethylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)pyridine-3-carboxamide
• 别名: N-[4-(4-{[(3,3-dimethylbutanoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.6214905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7679904
• LogD (pH = 7.4): 2.7718863
• Log P: 2.7719388
• 摩尔折射率: 126.0419 cm^3
• 极化性: 44.15426 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: 2.62
• LOG S: -5.89
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7