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

• ChemBase编号: 446774
• 分子式: C27H23N5O3
• 平均质量: 465.50322
• 单一同位素质量: 465.18008962
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1c[nH]c2c1cccc2)c1c(NC(=O)c2ncccc2)cccc1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccn1
• InChI: InChI=1S/C27H23N5O3/c1-17-24(16-30-25(33)14-18-15-29-21-10-4-2-8-19(18)21)32-27(35-17)20-9-3-5-11-22(20)31-26(34)23-12-6-7-13-28-23/h2-13,15,29H,14,16H2,1H3,(H,30,33)(H,31,34)
• InChIKey: HOICALLZTYTSKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.787653
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3587127
• LogD (pH = 7.4): 3.3587031
• Log P: 3.3587203
• 摩尔折射率: 143.2267 cm^3
• 极化性: 51.596027 Å^3
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.84
• LOG S: -6.32
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 7