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

• ChemBase编号: 634423
• 分子式: C27H26N4O4
• 平均质量: 470.51974
• 单一同位素质量: 470.19540533
• SMILES: c1(nc(c(o1)C)CNC(=O)c1ccc(OC(C)C)cc1)c1c(NC(=O)c2cnccc2)cccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1cccnc1)C
• InChI: InChI=1S/C27H26N4O4/c1-17(2)34-21-12-10-19(11-13-21)25(32)29-16-24-18(3)35-27(31-24)22-8-4-5-9-23(22)30-26(33)20-7-6-14-28-15-20/h4-15,17H,16H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: BWAYXWBTIBZORD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.101169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.50571
• LogD (pH = 7.4): 3.5095959
• Log P: 3.5096543
• 摩尔折射率: 144.0914 cm^3
• 极化性: 50.528484 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.65
• LOG S: -6.62
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7