3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,2-dimethylpropanamide

• ChemBase编号: 816810
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(CC1(CO)CCOCC1)C)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)C(Cn1nc(nc1C)C)C)C
• InChI: InChI=1S/C16H28N4O3/c1-12(9-20-14(3)17-13(2)18-20)15(22)19(4)10-16(11-21)5-7-23-8-6-16/h12,21H,5-11H2,1-4H3
• InChIKey: NHHDZMSNSYPFKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,2-dimethylpropanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,2-dimethylpropanamide
• 别名: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.062606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16086987
• LogD (pH = 7.4): -0.15994117
• Log P: -0.1599293
• 摩尔折射率: 99.641 cm^3
• 极化性: 33.71707 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -1.97
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6