methyl(oxolan-2-ylmethyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 483669
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c([nH]cc1CN(CC1OCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1c[nH]c(n1)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C16H21N3O/c1-19(12-15-8-5-9-20-15)11-14-10-17-16(18-14)13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H,17,18)
• InChIKey: WPLWMFFKZBPJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxolan-2-ylmethyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: methyl(oxolan-2-ylmethyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine
• 别名: N-methyl-1-(2-phenyl-1H-imidazol-4-yl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.65
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.41840103
• LogD (pH = 7.4): 2.0110471
• Log P: 2.3210037
• 摩尔折射率: 90.3896 cm^3
• 极化性: 31.804111 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.195379
• 质子受体: 3