5-(3,4-dimethylphenoxymethyl)-N-{[4-(morpholin-4-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 354095
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C24H27N3O4/c1-17-3-8-21(13-18(17)2)30-16-22-14-23(26-31-22)24(28)25-15-19-4-6-20(7-5-19)27-9-11-29-12-10-27/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,25,28)
• InChIKey: MHTRWBVVMMQZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-N-{[4-(morpholin-4-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-N-{[4-(morpholin-4-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-[4-(4-morpholinyl)benzyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.208281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9255946
• LogD (pH = 7.4): 3.9256139
• Log P: 3.92562
• 摩尔折射率: 120.2545 cm^3
• 极化性: 44.70408 Å^3
• 极化表面积: 76.83 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: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.06
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7