[(2-fluoro-5-methoxyphenyl)methyl](methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase编号: 469502
• 分子式: C14H17FN2OS
• 平均质量: 280.3609832
• 单一同位素质量: 280.10456239
• SMILES: n1c(csc1C)CN(Cc1c(ccc(c1)OC)F)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1csc(n1)C)C)F
• InChI: InChI=1S/C14H17FN2OS/c1-10-16-12(9-19-10)8-17(2)7-11-6-13(18-3)4-5-14(11)15/h4-6,9H,7-8H2,1-3H3
• InChIKey: FRRIUZDSZHERQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-5-methoxyphenyl)methyl](methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: [(2-fluoro-5-methoxyphenyl)methyl](methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: (2-fluoro-5-methoxybenzyl)methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.022318
• LogD (pH = 7.4): 2.4771044
• Log P: 2.4874759
• 摩尔折射率: 75.0198 cm^3
• 极化性: 28.69522 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.6
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5