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

• ChemBase编号: 834739
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C22H25N3O3/c1-16-20(15-25(3)13-12-21(26)23-2)24-22(27-16)17-8-7-11-19(14-17)28-18-9-5-4-6-10-18/h4-11,14H,12-13,15H2,1-3H3,(H,23,26)
• InChIKey: HDJPEDACECTMIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.486204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6771393
• LogD (pH = 7.4): 2.3621216
• Log P: 2.7943542
• 摩尔折射率: 118.7829 cm^3
• 极化性: 42.459095 Å^3
• 极化表面积: 67.6 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: 3.96
• LOG S: -5.35
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8