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

• ChemBase编号: 485643
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1nnc(o1)CN(C)C)C
• InChI: InChI=1S/C15H20N4O3/c1-18(2)10-13-16-17-14(22-13)15(20)19(3)9-11-5-7-12(21-4)8-6-11/h5-8H,9-10H2,1-4H3
• InChIKey: XIJHXVAOZHEUAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-(4-methoxybenzyl)-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): -0.5283476
• LogD (pH = 7.4): 0.18765147
• Log P: 0.21158792
• 摩尔折射率: 84.2781 cm^3
• 极化性: 31.162256 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.15
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6