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

• ChemBase编号: 615591
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)CCN1CCCC1
• InChI: InChI=1S/C21H27N3O4/c1-3-24(13-12-23-10-4-5-11-23)21(26)20-14-19(28-22-20)15-27-18-8-6-17(7-9-18)16(2)25/h6-9,14H,3-5,10-13,15H2,1-2H3
• InChIKey: XAJHJPJEQTXVKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.797688
• LogD (pH = 7.4): 0.976428
• Log P: 1.8473344
• 摩尔折射率: 107.6646 cm^3
• 极化性: 40.548706 Å^3
• 极化表面积: 75.88 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: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.29
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 8