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

• ChemBase编号: 734866
• 分子式: C29H26N4O3
• 平均质量: 478.54174
• 单一同位素质量: 478.20049071
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1c[nH]c2c1cccc2)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C29H26N4O3/c1-19-26(18-31-27(34)16-15-21-17-30-24-13-7-5-11-22(21)24)33-29(36-19)23-12-6-8-14-25(23)32-28(35)20-9-3-2-4-10-20/h2-14,17,30H,15-16,18H2,1H3,(H,31,34)(H,32,35)
• InChIKey: SOWNUSHZMRXDKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[3-(1H-indol-3-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]benzamide
• IUPAC传统名: N-[2-(4-{[3-(1H-indol-3-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]benzamide
• 别名: N-{2-[4-({[3-(1H-indol-3-yl)propanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.238969
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.635108
• LogD (pH = 7.4): 4.6351104
• Log P: 4.635111
• 摩尔折射率: 150.3566 cm^3
• 极化性: 54.34706 Å^3
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.68
• LOG S: -6.91
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 8