5-(3-methoxyphenoxymethyl)-N-[2-(3-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 754167
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C21H22N2O5/c1-25-16-6-3-5-15(11-16)9-10-22-21(24)20-13-19(28-23-20)14-27-18-8-4-7-17(12-18)26-2/h3-8,11-13H,9-10,14H2,1-2H3,(H,22,24)
• InChIKey: GNIAKZFTQQZKOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-[2-(3-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-[2-(3-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-[2-(3-methoxyphenyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9825525
• LogD (pH = 7.4): 2.9825463
• Log P: 2.9825528
• 摩尔折射率: 104.3504 cm^3
• 极化性: 39.599564 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.86
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7