(1-{3-[1-(furan-3-ylmethyl)-1H-imidazol-2-yl]phenyl}ethyl)dimethylamine

• ChemBase编号: 537617
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1(c(ncc1)c1cc(C(N(C)C)C)ccc1)Cc1cocc1
• Canonical SMILES: CN(C(c1cccc(c1)c1nccn1Cc1cocc1)C)C
• InChI: InChI=1S/C18H21N3O/c1-14(20(2)3)16-5-4-6-17(11-16)18-19-8-9-21(18)12-15-7-10-22-13-15/h4-11,13-14H,12H2,1-3H3
• InChIKey: JWWNUKHQIDSZMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[1-(furan-3-ylmethyl)-1H-imidazol-2-yl]phenyl}ethyl)dimethylamine
• IUPAC传统名: (1-{3-[1-(furan-3-ylmethyl)imidazol-2-yl]phenyl}ethyl)dimethylamine
• 别名: (1-{3-[1-(3-furylmethyl)-1H-imidazol-2-yl]phenyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.48854014
• LogD (pH = 7.4): 1.4344349
• Log P: 3.3259125
• 摩尔折射率: 99.0986 cm^3
• 极化性: 34.536392 Å^3
• 极化表面积: 34.2 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: 2.55
• LOG S: -2.52
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5