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

• ChemBase编号: 554857
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)CCCCN1CCOCC1
• InChI: InChI=1S/C22H31N3O4/c1-17-6-7-19(14-18(17)2)28-16-20-15-21(23-29-20)22(26)24(3)8-4-5-9-25-10-12-27-13-11-25/h6-7,14-15H,4-5,8-13,16H2,1-3H3
• InChIKey: GKAUNNPUDMVKHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0875977
• LogD (pH = 7.4): 2.6464088
• Log P: 2.9127462
• 摩尔折射率: 113.6391 cm^3
• 极化性: 42.870735 Å^3
• 极化表面积: 68.04 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: 0
• Log P: 2.27
• LOG S: -2.74
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 9