N-[2-(diethylamino)ethyl]-N-ethyl-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 375947
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1OC)C)CCN(CC)CC
• InChI: InChI=1S/C21H31N3O4/c1-6-23(7-2)11-12-24(8-3)21(25)18-14-17(28-22-18)15-27-19-10-9-16(4)13-20(19)26-5/h9-10,13-14H,6-8,11-12,15H2,1-5H3
• InChIKey: NBLSGECPALNFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25392076
• LogD (pH = 7.4): 1.3335845
• Log P: 2.9532554
• 摩尔折射率: 110.7224 cm^3
• 极化性: 41.81691 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.74
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6