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

• ChemBase编号: 771262
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C19H21N3O4S/c1-12-5-6-16(17(7-12)24-4)25-10-18-21-15(9-26-18)19(23)22(3)8-14-11-27-13(2)20-14/h5-7,9,11H,8,10H2,1-4H3
• InChIKey: BJBBNIWVHQSTIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.181519
• LogD (pH = 7.4): 2.1824884
• Log P: 2.1825008
• 摩尔折射率: 100.9139 cm^3
• 极化性: 38.432552 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6