5-(4-acetyl-2-methoxyphenoxymethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 493178
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)NCCN1CCCC1
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)NCCN1CCCC1)C(=O)C
• InChI: InChI=1S/C20H25N3O5/c1-14(24)15-5-6-18(19(11-15)26-2)27-13-16-12-17(22-28-16)20(25)21-7-10-23-8-3-4-9-23/h5-6,11-12H,3-4,7-10,13H2,1-2H3,(H,21,25)
• InChIKey: IXQFZEDHSVLOCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetyl-2-methoxyphenoxy)methyl]-N-[2-(1-pyrrolidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.165183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3603317
• LogD (pH = 7.4): 0.4040829
• Log P: 1.1091791
• 摩尔折射率: 104.4825 cm^3
• 极化性: 39.42085 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.17
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8