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

• ChemBase编号: 833158
• 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(cs1)C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C19H21N3O4S/c1-12-5-6-15(16(7-12)24-4)25-10-17-21-14(9-26-17)19(23)22(3)8-18-20-13(2)11-27-18/h5-7,9,11H,8,10H2,1-4H3
• InChIKey: WNFLBTYOXUVXRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.64
• LOG S: -3.04
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 100.9139 cm^3
• 极化性: 38.43279 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1823545
• LogD (pH = 7.4): 2.1824992
• Log P: 2.1825008