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

• ChemBase编号: 355914
• 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)c1nc(ccc1)C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)c1cccc(n1)C)C)CCOc1ccccc1
• InChI: InChI=1S/C27H26N4O4/c1-18-9-8-14-23(29-18)26(33)28-17-24-19(2)35-27(31-24)21-12-6-7-13-22(21)30-25(32)15-16-34-20-10-4-3-5-11-20/h3-14H,15-17H2,1-2H3,(H,28,33)(H,30,32)
• InChIKey: PSIWKCNUTHMVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)pyridine-2-carboxamide
• 别名: 6-methyl-N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.657369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3108063
• LogD (pH = 7.4): 3.3109014
• Log P: 3.310905
• 摩尔折射率: 142.6713 cm^3
• 极化性: 50.484516 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: 2.99
• LOG S: -7.13
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 9