2-[5-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)furan-2-yl]benzonitrile

• ChemBase编号: 572214
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(oc(cc1)CN(CCc1c(ncs1)C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN(CCc1scnc1C)C
• InChI: InChI=1S/C19H19N3OS/c1-14-19(24-13-21-14)9-10-22(2)12-16-7-8-18(23-16)17-6-4-3-5-15(17)11-20/h3-8,13H,9-10,12H2,1-2H3
• InChIKey: QVQUFUZXVUFOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)furan-2-yl]benzonitrile
• IUPAC传统名: 2-[5-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)furan-2-yl]benzonitrile
• 别名: 2-[5-({methyl[2-(4-methyl-1,3-thiazol-5-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): 0.24662896
• LogD (pH = 7.4): 1.9219273
• Log P: 3.3339486
• 摩尔折射率: 96.7889 cm^3
• 极化性: 37.91971 Å^3
• 极化表面积: 53.06 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: 3.09
• LOG S: -3.56
• 极化表面积: 53.06 Å^2
• 可自由旋转的化学键: 6