(1-{5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}-2-methylpropan-2-yl)dimethylamine

• ChemBase编号: 318749
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: n1(c(c(nc1)c1ccccc1)COCc1ccccc1)CC(N(C)C)(C)C
• Canonical SMILES: CN(C(Cn1cnc(c1COCc1ccccc1)c1ccccc1)(C)C)C
• InChI: InChI=1S/C23H29N3O/c1-23(2,25(3)4)17-26-18-24-22(20-13-9-6-10-14-20)21(26)16-27-15-19-11-7-5-8-12-19/h5-14,18H,15-17H2,1-4H3
• InChIKey: FIBGTXMHHGFFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}-2-methylpropan-2-yl)dimethylamine
• IUPAC传统名: (1-{5-[(benzyloxy)methyl]-4-phenylimidazol-1-yl}-2-methylpropan-2-yl)dimethylamine
• 别名: (2-{5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}-1,1-dimethylethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8985827
• LogD (pH = 7.4): 2.2782564
• Log P: 4.3475747
• 摩尔折射率: 111.807 cm^3
• 极化性: 44.646877 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.07
• LOG S: -5.17
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8