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

• ChemBase编号: 373804
• 分子式: C28H27N3O5
• 平均质量: 485.53108
• 单一同位素质量: 485.19507098
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(OC)cccc1)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C28H27N3O5/c1-19-24(18-29-27(33)22-13-7-9-15-25(22)34-2)31-28(36-19)21-12-6-8-14-23(21)30-26(32)16-17-35-20-10-4-3-5-11-20/h3-15H,16-18H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: BYZZXHORYNLGMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.640377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8536823
• LogD (pH = 7.4): 3.8536832
• Log P: 3.8536856
• 摩尔折射率: 147.0719 cm^3
• 极化性: 52.13057 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.03
• LOG S: -6.9
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 9