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

• ChemBase编号: 706489
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCCN1CCOCC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C18H23N3O5/c1-23-14-2-4-15(5-3-14)25-13-17-20-16(12-26-17)18(22)19-6-7-21-8-10-24-11-9-21/h2-5,12H,6-11,13H2,1H3,(H,19,22)
• InChIKey: UFLMONZVBUIAAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.201408
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26001203
• LogD (pH = 7.4): 0.64961684
• Log P: 0.657745
• 摩尔折射率: 94.3301 cm^3
• 极化性: 36.383327 Å^3
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.5
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 8