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

• ChemBase编号: 659237
• 分子式: C28H25N5O4
• 平均质量: 495.5292
• 单一同位素质量: 495.19065431
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc2nc[nH]c2cc1)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1ccc2c(c1)nc[nH]2)CCOc1ccccc1
• InChI: InChI=1S/C28H25N5O4/c1-18-25(16-29-27(35)19-11-12-23-24(15-19)31-17-30-23)33-28(37-18)21-9-5-6-10-22(21)32-26(34)13-14-36-20-7-3-2-4-8-20/h2-12,15,17H,13-14,16H2,1H3,(H,29,35)(H,30,31)(H,32,34)
• InChIKey: NFXLOCBCIGHYER-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)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 149.5192 cm^3
• 极化性: 53.926537 Å^3
• 极化表面积: 122.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.705747
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.200237
• LogD (pH = 7.4): 3.2961788
• Log P: 3.297615

Provided by Chembridge

• 极化表面积: 122.14 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 3
• Log P: 2.9
• LOG S: -7.0