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

• ChemBase编号: 548310
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCCc1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)CCNC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-4-5-15(8-13(12)2)25-11-16-9-17(23-26-16)19(24)20-7-6-18-21-10-14(3)22-18/h4-5,8-10H,6-7,11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: GEZMUGSHLQHHPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.172276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.502806
• LogD (pH = 7.4): 2.3196998
• Log P: 2.3591561
• 摩尔折射率: 98.3241 cm^3
• 极化性: 36.676117 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 2.25
• LOG S: -5.66
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7