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

• ChemBase编号: 524563
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1nc(cs1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C18H19N3O4S/c1-11-4-5-14(15(6-11)23-3)24-9-16-21-13(8-25-16)18(22)19-7-17-20-12(2)10-26-17/h4-6,8,10H,7,9H2,1-3H3,(H,19,22)
• InChIKey: QGBIXXUNZHPQNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.951832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9586766
• LogD (pH = 7.4): 1.9588121
• Log P: 1.9588249
• 摩尔折射率: 96.0172 cm^3
• 极化性: 36.60383 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 2.37
• LOG S: -4.72
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6