5-(2,5-dimethylphenoxymethyl)-N-[5-(morpholin-4-yl)pentyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 467856
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCCCCCN1CCOCC1
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)NCCCCCN1CCOCC1)C
• InChI: InChI=1S/C22H31N3O4/c1-17-6-7-18(2)21(14-17)28-16-19-15-20(24-29-19)22(26)23-8-4-3-5-9-25-10-12-27-13-11-25/h6-7,14-15H,3-5,8-13,16H2,1-2H3,(H,23,26)
• InChIKey: QBUPTEJRCMFAMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93011975
• LogD (pH = 7.4): 2.6418705
• Log P: 3.1336389
• 摩尔折射率: 113.3434 cm^3
• 极化性: 42.87197 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.69
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 10