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

• ChemBase编号: 339255
• 分子式: C19H20FN3OS
• 平均质量: 357.4450032
• 单一同位素质量: 357.1311115
• SMILES: n1c(csc1CNCc1c(Oc2c(F)cccc2)nccc1)C(C)C
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNCc1scc(n1)C(C)C
• InChI: InChI=1S/C19H20FN3OS/c1-13(2)16-12-25-18(23-16)11-21-10-14-6-5-9-22-19(14)24-17-8-4-3-7-15(17)20/h3-9,12-13,21H,10-11H2,1-2H3
• InChIKey: URFNGAITHOBJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-fluorophenoxy)pyridin-3-yl]methyl}({[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl})amine
• IUPAC传统名: {[2-(2-fluorophenoxy)pyridin-3-yl]methyl}[(4-isopropyl-1,3-thiazol-2-yl)methyl]amine
• 别名: 1-[2-(2-fluorophenoxy)-3-pyridinyl]-N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0703416
• LogD (pH = 7.4): 4.2862725
• Log P: 4.3826933
• 摩尔折射率: 96.8607 cm^3
• 极化性: 37.435516 Å^3
• 极化表面积: 47.04 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.09
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6