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

• ChemBase编号: 741507
• 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)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc(cc1Cl)F)CCn1cccn1
• InChI: InChI=1S/C18H18ClFN4O3/c1-12(5-8-24-7-2-6-21-24)22-18(25)16-10-14(27-23-16)11-26-17-4-3-13(20)9-15(17)19/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,22,25)
• InChIKey: VUAHEAFFNUTIKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.304355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.737487
• LogD (pH = 7.4): 2.7376168
• Log P: 2.7376232
• 摩尔折射率: 109.3542 cm^3
• 极化性: 36.7511 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 3.08
• LOG S: -5.94
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8