5-(2-chloro-4-fluorophenoxymethyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 778221
• 分子式: C18H18ClFN4O3
• 平均质量: 392.8119232
• 单一同位素质量: 392.10514636
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1Cl)F)CCn1cccn1
• InChI: InChI=1S/C18H18ClFN4O3/c1-2-23(8-9-24-7-3-6-21-24)18(25)16-11-14(27-22-16)12-26-17-5-4-13(20)10-15(17)19/h3-7,10-11H,2,8-9,12H2,1H3
• InChIKey: IIWCKKCVLUJNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8414397
• LogD (pH = 7.4): 2.8415709
• Log P: 2.8415725
• 摩尔折射率: 109.7153 cm^3
• 极化性: 36.750996 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.87
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7