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

• ChemBase编号: 356586
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(nonc1C)C(=O)NCc1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)CNC(=O)c1nonc1C)C
• InChI: InChI=1S/C14H18N4O2/c1-10-13(17-20-16-10)14(19)15-8-11-5-4-6-12(7-11)9-18(2)3/h4-7H,8-9H2,1-3H3,(H,15,19)
• InChIKey: KZRFCRPNDLOSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{3-[(dimethylamino)methyl]benzyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.675799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3311148
• LogD (pH = 7.4): -0.6961668
• Log P: 0.8194978
• 摩尔折射率: 77.7785 cm^3
• 极化性: 28.548214 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -1.99
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4