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

• ChemBase编号: 767595
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: n1c(oc(c1CNC(=O)C1N(C)CCCC1)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)C1CCCCN1C)C
• InChI: InChI=1S/C24H27N5O3/c1-16-20(15-26-23(31)21-7-3-4-13-29(21)2)28-24(32-16)17-8-10-19(11-9-17)27-22(30)18-6-5-12-25-14-18/h5-6,8-12,14,21H,3-4,7,13,15H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: GQBBGONMQZNLOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.567387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10080594
• LogD (pH = 7.4): 1.6956676
• Log P: 1.993589
• 摩尔折射率: 133.1066 cm^3
• 极化性: 46.79594 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -4.14
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6