N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 399461
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1nc(oc1)COc1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C20H23N3O4S/c1-12(19-13(2)28-14(3)21-19)23(4)20(24)17-10-27-18(22-17)11-26-16-8-6-7-15(9-16)25-5/h6-10,12H,11H2,1-5H3
• InChIKey: BDWMCEVTKNQNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(3-methoxyphenoxy)methyl]-N-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): 2.8804214
• LogD (pH = 7.4): 2.8836632
• Log P: 2.8837047
• 摩尔折射率: 105.4229 cm^3
• 极化性: 40.258617 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: 2.25
• LOG S: -3.96
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6