1-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 355045
• 分子式: C17H19FN2O2S
• 平均质量: 334.4083632
• 单一同位素质量: 334.11512708
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1F)CCc1scnc1C
• InChI: InChI=1S/C17H19FN2O2S/c1-12-16(23-11-19-12)6-7-17(21)20-8-14(9-20)22-10-13-4-2-3-5-15(13)18/h2-5,11,14H,6-10H2,1H3
• InChIKey: IHEQYAJCFPQWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 5-(3-{3-[(2-fluorobenzyl)oxy]-1-azetidinyl}-3-oxopropyl)-4-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.326683
• LogD (pH = 7.4): 2.327012
• Log P: 2.3270164
• 摩尔折射率: 86.8939 cm^3
• 极化性: 33.229244 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.56
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6