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

• ChemBase编号: 362816
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: n1c(oc(c1CNC(=O)CCCCc1ccccc1)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccn1)CCCCc1ccccc1
• InChI: InChI=1S/C28H28N4O3/c1-20-25(19-30-26(33)16-6-5-12-21-10-3-2-4-11-21)32-28(35-20)22-13-9-14-23(18-22)31-27(34)24-15-7-8-17-29-24/h2-4,7-11,13-15,17-18H,5-6,12,16,19H2,1H3,(H,30,33)(H,31,34)
• InChIKey: OOVWPAHLUXOVOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.934588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5936556
• LogD (pH = 7.4): 4.5936522
• Log P: 4.593664
• 摩尔折射率: 145.9432 cm^3
• 极化性: 51.83848 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 4.11
• LOG S: -7.32
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 10