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

• ChemBase编号: 399719
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)CCc1ccccn1
• InChI: InChI=1S/C21H23N3O3/c1-15-7-8-18(12-16(15)2)26-14-19-13-20(23-27-19)21(25)24(3)11-9-17-6-4-5-10-22-17/h4-8,10,12-13H,9,11,14H2,1-3H3
• InChIKey: GYGXDYWVQCWFGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3165922
• LogD (pH = 7.4): 3.3599806
• Log P: 3.360565
• 摩尔折射率: 103.6684 cm^3
• 极化性: 39.014736 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.34
• LOG S: -4.62
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7