5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 638147
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1noc(c1)COc1cncc(c1)Cl)C
• InChI: InChI=1S/C17H18ClN5O3/c1-3-23-5-4-20-16(23)10-22(2)17(24)15-7-14(26-21-15)11-25-13-6-12(18)8-19-9-13/h4-9H,3,10-11H2,1-2H3
• InChIKey: QVLXWSDFTYDWKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6191934
• LogD (pH = 7.4): 1.1377934
• Log P: 1.1544628
• 摩尔折射率: 96.1407 cm^3
• 极化性: 36.06615 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 1.11
• LOG S: -3.17
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6