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

• ChemBase编号: 674050
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(Cc1csc(n1)C)C)C
• InChI: InChI=1S/C19H21N3O3S/c1-12-5-6-13(2)18(7-12)24-10-16-8-17(21-25-16)19(23)22(4)9-15-11-26-14(3)20-15/h5-8,11H,9-10H2,1-4H3
• InChIKey: ROQQRWSNFSILTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1221004
• LogD (pH = 7.4): 3.1230698
• Log P: 3.1230822
• 摩尔折射率: 100.775 cm^3
• 极化性: 37.649357 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.15
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6