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

• ChemBase编号: 401026
• 分子式: C27H26N4O5
• 平均质量: 486.51914
• 单一同位素质量: 486.19031995
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(nccc1)OC)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: COc1ncccc1C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C27H26N4O5/c1-18-23(17-29-25(33)21-12-8-15-28-26(21)34-2)31-27(36-18)20-11-6-7-13-22(20)30-24(32)14-16-35-19-9-4-3-5-10-19/h3-13,15H,14,16-17H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: KPDYCUAAZBAARK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.45289
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.230402
• LogD (pH = 7.4): 3.2304661
• Log P: 3.2304707
• 摩尔折射率: 145.2285 cm^3
• 极化性: 51.24887 Å^3
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.88
• LOG S: -6.95
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 9