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

• ChemBase编号: 422860
• 分子式: C29H25N3O5
• 平均质量: 495.5259
• 单一同位素质量: 495.17942092
• SMILES: c1(nc(c(o1)C)CNC(=O)c1oc2c(c1)cccc2)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cc2c(o1)cccc2)CCOc1ccccc1
• InChI: InChI=1S/C29H25N3O5/c1-19-24(18-30-28(34)26-17-20-9-5-8-14-25(20)37-26)32-29(36-19)22-12-6-7-13-23(22)31-27(33)15-16-35-21-10-3-2-4-11-21/h2-14,17H,15-16,18H2,1H3,(H,30,34)(H,31,33)
• InChIKey: IOARIMOJQIFAKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.428784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.090478
• LogD (pH = 7.4): 4.0904775
• Log P: 4.0904813
• 摩尔折射率: 149.3273 cm^3
• 极化性: 53.99468 Å^3
• 极化表面积: 106.6 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: 3.46
• LOG S: -7.58
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 9