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

• ChemBase编号: 463146
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C23H31N3O4/c1-17-5-6-19(13-18(17)2)29-15-20-14-21(25-30-20)22(27)24-16-23(7-3-4-8-23)26-9-11-28-12-10-26/h5-6,13-14H,3-4,7-12,15-16H2,1-2H3,(H,24,27)
• InChIKey: LZEPJOSXZIJBAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1584015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1554682
• LogD (pH = 7.4): 3.309373
• Log P: 3.3902183
• 摩尔折射率: 115.5352 cm^3
• 极化性: 43.9859 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: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.51
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7