3-(3,4-dimethoxyphenyl)-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)propanamide

• ChemBase编号: 374246
• 分子式: C25H29N3O6
• 平均质量: 467.51426
• 单一同位素质量: 467.20563566
• SMILES: n1c(oc(c1CNC(=O)CCc1cc(c(cc1)OC)OC)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H29N3O6/c1-16-20(14-26-23(29)11-9-17-8-10-21(32-3)22(12-17)33-4)28-25(34-16)18-6-5-7-19(13-18)27-24(30)15-31-2/h5-8,10,12-13H,9,11,14-15H2,1-4H3,(H,26,29)(H,27,30)
• InChIKey: RTCPYTWGDOUKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)propanamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)propanamide
• 别名: 3-(3,4-dimethoxyphenyl)-N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.729461
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.192706
• LogD (pH = 7.4): 2.1927085
• Log P: 2.1927104
• 摩尔折射率: 137.9794 cm^3
• 极化性: 48.987167 Å^3
• 极化表面积: 111.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.54
• LOG S: -5.11
• 极化表面积: 111.92 Å^2
• 可自由旋转的化学键: 8