1-[2-(4-fluorophenyl)morpholin-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 397106
• 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(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H19FN2O2S/c1-12-16(23-11-19-12)6-7-17(21)20-8-9-22-15(10-20)13-2-4-14(18)5-3-13/h2-5,11,15H,6-10H2,1H3
• InChIKey: ZMBHSHLZAAFSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)morpholin-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)morpholin-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 2-(4-fluorophenyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]morpholine

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: 33.22881 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.94
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4