N-cyclobutyl-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 467494
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NC1CCC1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NC1CCC1
• InChI: InChI=1S/C16H18N2O4/c1-20-12-6-3-7-13(8-12)21-10-15-18-14(9-22-15)16(19)17-11-4-2-5-11/h3,6-9,11H,2,4-5,10H2,1H3,(H,17,19)
• InChIKey: XIWNJHFGBCCCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-cyclobutyl-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-cyclobutyl-2-[(3-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.33686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.767734
• LogD (pH = 7.4): 1.7677296
• Log P: 1.7677342
• 摩尔折射率: 79.0487 cm^3
• 极化性: 30.463255 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.44
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5