3-[methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})amino]propanamide

• ChemBase编号: 460556
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(CCC(=O)N)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C21H23N3O3/c1-15-19(14-24(2)12-11-20(22)25)23-21(26-15)16-7-6-10-18(13-16)27-17-8-4-3-5-9-17/h3-10,13H,11-12,14H2,1-2H3,(H2,22,25)
• InChIKey: GQBXUSBNAMROFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})amino]propanamide
• IUPAC传统名: 3-[methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})amino]propanamide
• 别名: N~3~-methyl-N~3~-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.846597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45313963
• LogD (pH = 7.4): 2.1382313
• Log P: 2.570678
• 摩尔折射率: 113.8862 cm^3
• 极化性: 40.616096 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.13
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 8