methyl 4-{[(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]methyl}benzoate

• ChemBase编号: 838914
• 分子式: C19H16ClN3O5
• 平均质量: 401.80044
• 单一同位素质量: 401.07784831
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C19H16ClN3O5/c1-26-19(25)13-4-2-12(3-5-13)8-22-18(24)17-7-16(28-23-17)11-27-15-6-14(20)9-21-10-15/h2-7,9-10H,8,11H2,1H3,(H,22,24)
• InChIKey: NTOOYOYOYFKTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 4-{[(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]methyl}benzoate
• 别名: methyl 4-({[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.112957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3980882
• LogD (pH = 7.4): 2.399063
• Log P: 2.3990831
• 摩尔折射率: 101.3422 cm^3
• 极化性: 38.23543 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: 3.03
• LOG S: -5.33
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 7