dimethyl(2-{2-[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 456706
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc2c(n1C)cccc2)c1oc(c2n(ccn2)CCN(C)C)cc1
• Canonical SMILES: CN(CCn1ccnc1c1ccc(o1)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H21N5O/c1-22(2)12-13-24-11-10-20-18(24)16-8-9-17(25-16)19-21-14-6-4-5-7-15(14)23(19)3/h4-11H,12-13H2,1-3H3
• InChIKey: QYENTGSFKOCCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{2-[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7037732
• LogD (pH = 7.4): 0.8823762
• Log P: 2.636819
• 摩尔折射率: 118.2074 cm^3
• 极化性: 39.503597 Å^3
• 极化表面积: 52.02 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.36
• 极化表面积: 52.02 Å^2
• 可自由旋转的化学键: 5