4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 658806
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-15-19(13-25-10-11-27-20(14-25)21(23)26)24-22(28-15)16-6-5-9-18(12-16)29-17-7-3-2-4-8-17/h2-9,12,20H,10-11,13-14H2,1H3,(H2,23,26)
• InChIKey: RYMWETDAAWHRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: 4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}morpholine-2-carboxamide
• 别名: 4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.18173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8187237
• LogD (pH = 7.4): 2.3151205
• Log P: 2.3271213
• 摩尔折射率: 118.0066 cm^3
• 极化性: 42.421745 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.49
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6