methyl (2S,3S)-2-[(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]-3-methylpentanoate

• ChemBase编号: 365508
• 分子式: C17H20ClN3O5
• 平均质量: 381.8108
• 单一同位素质量: 381.10914844
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1noc(c1)COc1cncc(c1)Cl)C
• InChI: InChI=1S/C17H20ClN3O5/c1-4-10(2)15(17(23)24-3)20-16(22)14-6-13(26-21-14)9-25-12-5-11(18)7-19-8-12/h5-8,10,15H,4,9H2,1-3H3,(H,20,22)/t10-,15-/m0/s1
• InChIKey: JLYQPRKFVCOVCX-BONVTDFDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-[(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-[(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]-3-methylpentanoate
• 别名: methyl N-[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 12.2410965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1948435
• LogD (pH = 7.4): 2.1958206
• Log P: 2.1958387
• 摩尔折射率: 93.6485 cm^3
• 极化性: 36.079628 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.51
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 7