diethyl({2-[5-(2-methyl-1,3-thiazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl})amine

• ChemBase编号: 536789
• 分子式: C19H24N4S
• 平均质量: 340.48566
• 单一同位素质量: 340.17216779
• SMILES: c1(c2c(ncn2CCN(CC)CC)c2ccccc2)sc(nc1)C
• Canonical SMILES: CCN(CCn1cnc(c1c1cnc(s1)C)c1ccccc1)CC
• InChI: InChI=1S/C19H24N4S/c1-4-22(5-2)11-12-23-14-21-18(16-9-7-6-8-10-16)19(23)17-13-20-15(3)24-17/h6-10,13-14H,4-5,11-12H2,1-3H3
• InChIKey: RLQCLFNNUKWKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({2-[5-(2-methyl-1,3-thiazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl})amine
• IUPAC传统名: diethyl({2-[5-(2-methyl-1,3-thiazol-5-yl)-4-phenylimidazol-1-yl]ethyl})amine
• 别名: N,N-diethyl-2-[5-(2-methyl-1,3-thiazol-5-yl)-4-phenyl-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): -0.25722972
• LogD (pH = 7.4): 0.9741521
• Log P: 3.189578
• 摩尔折射率: 100.6369 cm^3
• 极化性: 41.15349 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.99
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7