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

• ChemBase编号: 710575
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NC(c1nc(cs1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NC(c1scc(n1)C)C
• InChI: InChI=1S/C18H19N3O4S/c1-11-10-26-18(19-11)12(2)20-17(22)15-8-25-16(21-15)9-24-14-6-4-5-13(7-14)23-3/h4-8,10,12H,9H2,1-3H3,(H,20,22)
• InChIKey: XXDWMNYPGGTPPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.07957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.01404
• LogD (pH = 7.4): 2.014158
• Log P: 2.0141678
• 摩尔折射率: 95.4699 cm^3
• 极化性: 36.676224 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: 2.53
• LOG S: -4.5
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6