N-[2-(4-chlorophenyl)ethyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 715841
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(noc(c1)CC)C(=O)N(Cc1cnccc1)CCc1ccc(Cl)cc1
• Canonical SMILES: CCc1onc(c1)C(=O)N(Cc1cccnc1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClN3O2/c1-2-18-12-19(23-26-18)20(25)24(14-16-4-3-10-22-13-16)11-9-15-5-7-17(21)8-6-15/h3-8,10,12-13H,2,9,11,14H2,1H3
• InChIKey: UXQZNRYRBCUXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-5-ethyl-N-(pyridin-3-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7954347
• LogD (pH = 7.4): 3.866688
• Log P: 3.8676975
• 摩尔折射率: 102.3016 cm^3
• 极化性: 38.444813 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.64
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7