methyl(oxan-2-ylmethyl){[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 465938
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c([nH]nc1)c1cc(CN(CC2OCCCC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1ncn[nH]1)CC1CCCCO1
• InChI: InChI=1S/C16H22N4O/c1-20(11-15-7-2-3-8-21-15)10-13-5-4-6-14(9-13)16-17-12-18-19-16/h4-6,9,12,15H,2-3,7-8,10-11H2,1H3,(H,17,18,19)
• InChIKey: YTZGONOVHXIRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxan-2-ylmethyl){[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: methyl(oxan-2-ylmethyl){[3-(2H-1,2,4-triazol-3-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(tetrahydro-2H-pyran-2-yl)-N-[3-(1H-1,2,4-triazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 8.095911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55958825
• LogD (pH = 7.4): 1.1079578
• Log P: 1.509486
• 摩尔折射率: 95.4195 cm^3
• 极化性: 32.743557 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.31
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5