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

• ChemBase编号: 484729
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(ncnc1)c1ccc(CN(CC2OCCCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)n1cncn1)CC1CCCCO1
• InChI: InChI=1S/C16H22N4O/c1-19(11-16-4-2-3-9-21-16)10-14-5-7-15(8-6-14)20-13-17-12-18-20/h5-8,12-13,16H,2-4,9-11H2,1H3
• InChIKey: BNOQELBWHUKNLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7945601
• LogD (pH = 7.4): 0.93107647
• Log P: 2.1770992
• 摩尔折射率: 84.9922 cm^3
• 极化性: 32.744427 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.64
• LOG S: -2.54
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5