N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 573040
• 分子式: C16H17FN2O2S
• 平均质量: 320.3817832
• 单一同位素质量: 320.09947701
• SMILES: c1(nc(sc1)C)C(=O)NCC1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C16H17FN2O2S/c1-11-19-14(8-22-11)15(20)18-9-16(6-7-21-10-16)12-2-4-13(17)5-3-12/h2-5,8H,6-7,9-10H2,1H3,(H,18,20)
• InChIKey: PCPJDVRIOLSPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.634922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0028994
• LogD (pH = 7.4): 2.0029023
• Log P: 2.0029025
• 摩尔折射率: 82.5582 cm^3
• 极化性: 31.21217 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.34
• LOG S: -3.53
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4