5-(2,6-dimethylphenoxymethyl)-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 528399
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCC1CN(CCC1)CCOC
• Canonical SMILES: COCCN1CCCC(C1)CNC(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C22H31N3O4/c1-16-6-4-7-17(2)21(16)28-15-19-12-20(24-29-19)22(26)23-13-18-8-5-9-25(14-18)10-11-27-3/h4,6-7,12,18H,5,8-11,13-15H2,1-3H3,(H,23,26)
• InChIKey: AZNZAYCJYPGXGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-{[1-(2-methoxyethyl)-3-piperidinyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22006583
• LogD (pH = 7.4): 1.490085
• Log P: 2.7935917
• 摩尔折射率: 113.3526 cm^3
• 极化性: 42.87315 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 3.05
• LOG S: -4.38
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8