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

• ChemBase编号: 784214
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1nnc(o1)CN(C)C)C
• InChI: InChI=1S/C16H23N5O3/c1-10-7-17-12(11(2)14(10)23-6)8-21(5)16(22)15-19-18-13(24-15)9-20(3)4/h7H,8-9H2,1-6H3
• InChIKey: CKRQFBYSMPJLAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.588155
• LogD (pH = 7.4): 0.02142919
• Log P: 0.10223017
• 摩尔折射率: 91.6814 cm^3
• 极化性: 33.81542 Å^3
• 极化表面积: 84.59 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: 0.63
• LOG S: -2.17
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6