2-[5-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)furan-2-yl]benzonitrile

• ChemBase编号: 590594
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(oc(cc1)CN(CCn1c(ncc1)C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN(CCn1ccnc1C)C
• InChI: InChI=1S/C19H20N4O/c1-15-21-9-10-23(15)12-11-22(2)14-17-7-8-19(24-17)18-6-4-3-5-16(18)13-20/h3-10H,11-12,14H2,1-2H3
• InChIKey: LQXMGULCFQDJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)furan-2-yl]benzonitrile
• IUPAC传统名: 2-[5-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)furan-2-yl]benzonitrile
• 别名: 2-[5-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-2-furyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3482561
• LogD (pH = 7.4): 1.1708349
• Log P: 2.4282036
• 摩尔折射率: 94.1081 cm^3
• 极化性: 36.98285 Å^3
• 极化表面积: 57.99 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.81
• 极化表面积: 57.99 Å^2
• 可自由旋转的化学键: 6