{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 683853
• 分子式: C18H21FN4S
• 平均质量: 344.4495432
• 单一同位素质量: 344.14709591
• SMILES: n1c(csc1CN(CCCc1n(ccn1)C)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1scc(n1)c1ccc(cc1)F)CCCc1nccn1C
• InChI: InChI=1S/C18H21FN4S/c1-22(10-3-4-17-20-9-11-23(17)2)12-18-21-16(13-24-18)14-5-7-15(19)8-6-14/h5-9,11,13H,3-4,10,12H2,1-2H3
• InChIKey: JHLQSJNVRBCSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: {[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}(methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.052357398
• LogD (pH = 7.4): 2.4217045
• Log P: 3.250899
• 摩尔折射率: 95.3622 cm^3
• 极化性: 37.52126 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: 2.96
• LOG S: -3.23
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7