({2-methoxy-5-[4-phenyl-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 646136
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: n1c(c(n(c1)CC#C)c1cc(c(cc1)OC)CN(C)C)c1ccccc1
• Canonical SMILES: C#CCn1cnc(c1c1ccc(c(c1)CN(C)C)OC)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-5-13-25-16-23-21(17-9-7-6-8-10-17)22(25)18-11-12-20(26-4)19(14-18)15-24(2)3/h1,6-12,14,16H,13,15H2,2-4H3
• InChIKey: ZHHZZPNWGRZWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-methoxy-5-[4-phenyl-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({2-methoxy-5-[5-phenyl-3-(prop-2-yn-1-yl)imidazol-4-yl]phenyl}methyl)dimethylamine
• 别名: 1-[2-methoxy-5-(4-phenyl-1-prop-2-yn-1-yl-1H-imidazol-5-yl)phenyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8794779
• LogD (pH = 7.4): 2.8575816
• Log P: 3.6905625
• 摩尔折射率: 106.2735 cm^3
• 极化性: 43.179688 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.73
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7