methyl[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl](oxan-2-ylmethyl)amine

• ChemBase编号: 746936
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1nc([nH]c1C)c1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C18H25N3O/c1-14-17(13-21(2)12-16-10-6-7-11-22-16)20-18(19-14)15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-13H2,1-2H3,(H,19,20)
• InChIKey: GACJGAIENZOOPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.520324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0024438
• LogD (pH = 7.4): 2.6123388
• Log P: 2.9651337
• 摩尔折射率: 100.1403 cm^3
• 极化性: 35.414055 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.31
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5