5-(3,4-dimethylphenoxymethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 404649
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H27N3O3/c1-4-23-9-5-6-16(23)12-21-20(24)19-11-18(26-22-19)13-25-17-8-7-14(2)15(3)10-17/h7-8,10-11,16H,4-6,9,12-13H2,1-3H3,(H,21,24)
• InChIKey: JNFKZIKFIUERDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.161877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4444914
• LogD (pH = 7.4): 2.2167869
• Log P: 3.1526206
• 摩尔折射率: 102.1177 cm^3
• 极化性: 38.48622 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.18
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6