dimethyl(1-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]phenyl}ethyl)amine

• ChemBase编号: 532227
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(C(=O)c2cc(c3cc(C(N(C)C)C)ccc3)ccc2)n(ccn1)C
• Canonical SMILES: CN(C(c1cccc(c1)c1cccc(c1)C(=O)c1nccn1C)C)C
• InChI: InChI=1S/C21H23N3O/c1-15(23(2)3)16-7-5-8-17(13-16)18-9-6-10-19(14-18)20(25)21-22-11-12-24(21)4/h5-15H,1-4H3
• InChIKey: XMHSCDLGJGDEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(1-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]phenyl}ethyl)amine
• IUPAC传统名: dimethyl(1-{3-[3-(1-methylimidazole-2-carbonyl)phenyl]phenyl}ethyl)amine
• 别名: {3'-[1-(dimethylamino)ethyl]biphenyl-3-yl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88289064
• LogD (pH = 7.4): 2.60539
• Log P: 3.920547
• 摩尔折射率: 102.0599 cm^3
• 极化性: 40.476814 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: 3.81
• LOG S: -3.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5