[(2-fluorophenyl)methyl](2-methoxyethyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine

• ChemBase编号: 316736
• 分子式: C17H23FN2OS
• 平均质量: 322.4407232
• 单一同位素质量: 322.15151259
• SMILES: n1c(csc1CN(Cc1c(F)cccc1)CCOC)C(C)C
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C17H23FN2OS/c1-13(2)16-12-22-17(19-16)11-20(8-9-21-3)10-14-6-4-5-7-15(14)18/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: HCMJFWWWQPWOHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](2-methoxyethyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: [(2-fluorophenyl)methyl][(4-isopropyl-1,3-thiazol-2-yl)methyl](2-methoxyethyl)amine
• 别名: (2-fluorobenzyl)[(4-isopropyl-1,3-thiazol-2-yl)methyl](2-methoxyethyl)amine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.71
• LOG S: -3.71
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.2416239
• LogD (pH = 7.4): 3.8256752
• Log P: 3.8416936
• 摩尔折射率: 88.8015 cm^3
• 极化性: 34.219826 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0