1-[3-(2-{3-[(dimethylamino)methyl]phenyl}-1H-imidazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 711440
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n1(c(ncc1)c1cc(CN(C)C)ccc1)c1cc(C(=O)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nccn1c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C20H21N3O/c1-15(24)17-7-5-9-19(13-17)23-11-10-21-20(23)18-8-4-6-16(12-18)14-22(2)3/h4-13H,14H2,1-3H3
• InChIKey: CDYXGLRWMUJDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-{3-[(dimethylamino)methyl]phenyl}-1H-imidazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(2-{3-[(dimethylamino)methyl]phenyl}imidazol-1-yl)phenyl]ethanone
• 别名: 1-[3-(2-{3-[(dimethylamino)methyl]phenyl}-1H-imidazol-1-yl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.087156
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28513914
• LogD (pH = 7.4): 1.65372
• Log P: 3.2602248
• 摩尔折射率: 118.0535 cm^3
• 极化性: 38.537216 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.63
• LOG S: -3.62
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5