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

• ChemBase编号: 317402
• 分子式: C29H26N4O3
• 平均质量: 478.54174
• 单一同位素质量: 478.20049071
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCc1nc(oc1C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C29H26N4O3/c1-19-24(18-30-28(35)26-17-22-10-6-7-11-25(22)33(26)2)32-29(36-19)21-12-14-23(15-13-21)31-27(34)16-20-8-4-3-5-9-20/h3-15,17H,16,18H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: FAKMTWMXSULGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: 1-methyl-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)indole-2-carboxamide
• 别名: 1-methyl-N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.413741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3342147
• LogD (pH = 7.4): 4.334219
• Log P: 4.3342195
• 摩尔折射率: 150.5298 cm^3
• 极化性: 54.07163 Å^3
• 极化表面积: 89.16 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: 2
• Log P: 4.62
• LOG S: -8.55
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 7