methyl(oxolan-2-ylmethyl)[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]amine

• ChemBase编号: 760228
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c([nH]c(n1)CCN(CC1OCCC1)C)c1ccccc1
• Canonical SMILES: CN(CC1CCCO1)CCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C16H22N4O/c1-20(12-14-8-5-11-21-14)10-9-15-17-16(19-18-15)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,17,18,19)
• InChIKey: ZSRBONDARXZJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxolan-2-ylmethyl)[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]amine
• IUPAC传统名: methyl(oxolan-2-ylmethyl)[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]amine
• 别名: N-methyl-2-(5-phenyl-4H-1,2,4-triazol-3-yl)-N-(tetrahydro-2-furanylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 8.28055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1259139
• LogD (pH = 7.4): 0.64509135
• Log P: 1.4873846
• 摩尔折射率: 95.1544 cm^3
• 极化性: 32.67821 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.62
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6