5-[(dimethylamino)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 845109
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1nnc(o1)CN(C)C)C
• InChI: InChI=1S/C13H19N5O3/c1-5-9-6-10(21-16-9)7-18(4)13(19)12-15-14-11(20-12)8-17(2)3/h6H,5,7-8H2,1-4H3
• InChIKey: ZECUXQYQIVMAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2541022
• LogD (pH = 7.4): -0.5382166
• Log P: -0.51428825
• 摩尔折射率: 78.3528 cm^3
• 极化性: 28.315683 Å^3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.47
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 6