(2S)-2-{[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazol-4-yl]formamido}propanamide

• ChemBase编号: 781288
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N[C@H](C(=O)N)C
• InChI: InChI=1S/C16H19N3O5/c1-9-4-5-12(13(6-9)22-3)23-8-14-19-11(7-24-14)16(21)18-10(2)15(17)20/h4-7,10H,8H2,1-3H3,(H2,17,20)(H,18,21)/t10-/m0/s1
• InChIKey: IHQZWPORBHWPLS-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazol-4-yl]formamido}propanamide
• IUPAC传统名: (2S)-2-{[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazol-4-yl]formamido}propanamide
• 别名: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.283812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6108272
• LogD (pH = 7.4): 0.61082226
• Log P: 0.61082727
• 摩尔折射率: 84.6784 cm^3
• 极化性: 32.387066 Å^3
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.92
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7