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

• ChemBase编号: 570266
• 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(CCn1c(ncc1)C)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C17H18ClN5O3/c1-12-20-3-4-23(12)6-5-22(2)17(24)16-8-15(26-21-16)11-25-14-7-13(18)9-19-10-14/h3-4,7-10H,5-6,11H2,1-2H3
• InChIKey: VGUWMCFKDXUUBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08788374
• LogD (pH = 7.4): 0.6834415
• Log P: 0.9248008
• 摩尔折射率: 95.9822 cm^3
• 极化性: 36.07082 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: 1.01
• LOG S: -3.24
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7