1-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-2,4,6-trimethylphenyl)ethan-1-one

• ChemBase编号: 768896
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(c(cc(c1C(=O)C)C)C)CN(Cc1ncc[nH]1)C)C
• Canonical SMILES: CN(Cc1c(C)cc(c(c1C)C(=O)C)C)Cc1[nH]ccn1
• InChI: InChI=1S/C17H23N3O/c1-11-8-12(2)17(14(4)21)13(3)15(11)9-20(5)10-16-18-6-7-19-16/h6-8H,9-10H2,1-5H3,(H,18,19)
• InChIKey: YLCFDUNGIXWNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-2,4,6-trimethylphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-2,4,6-trimethylphenyl)ethanone
• 别名: 1-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-2,4,6-trimethylphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 12.618404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8442472
• LogD (pH = 7.4): 2.6472368
• Log P: 2.6917238
• 摩尔折射率: 87.0215 cm^3
• 极化性: 32.817806 Å^3
• 极化表面积: 48.99 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: 2.53
• LOG S: -2.43
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5