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

• ChemBase编号: 760293
• 分子式: C27H26N4O5
• 平均质量: 486.51914
• 单一同位素质量: 486.19031995
• SMILES: n1c(oc(c1CNC(=O)Cc1cc(c(cc1)OC)OC)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C27H26N4O5/c1-17-22(16-29-25(32)14-18-6-11-23(34-2)24(13-18)35-3)31-27(36-17)19-7-9-21(10-8-19)30-26(33)20-5-4-12-28-15-20/h4-13,15H,14,16H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: AEPAAJIERAARHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.59119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.554817
• LogD (pH = 7.4): 2.5587127
• Log P: 2.5587654
• 摩尔折射率: 145.4386 cm^3
• 极化性: 51.426342 Å^3
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.19
• LOG S: -5.78
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 7