methyl (2S)-3-methyl-2-[(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]butanoate

• ChemBase编号: 774168
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C17H21N3O5/c1-10(2)15(17(22)23-4)19-16(21)14-7-13(25-20-14)9-24-12-6-5-11(3)18-8-12/h5-8,10,15H,9H2,1-4H3,(H,19,21)/t15-/m0/s1
• InChIKey: MUZIIAZWRHTMHB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-[(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-[(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]butanoate
• 别名: methyl N-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-L-valinate

理论计算性质

JChem

• Acid pKa: 12.241208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0698831
• LogD (pH = 7.4): 1.2751529
• Log P: 1.2785954
• 摩尔折射率: 88.8342 cm^3
• 极化性: 34.05073 Å^3
• 极化表面积: 103.55 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: 7
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.08
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 6