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

• ChemBase编号: 391592
• 分子式: C17H19FN2O2S
• 平均质量: 334.4083632
• 单一同位素质量: 334.11512708
• SMILES: n1c(CC(=O)NCC2(c3ccc(cc3)F)COCC2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN2O2S/c1-12-20-15(9-23-12)8-16(21)19-10-17(6-7-22-11-17)13-2-4-14(18)5-3-13/h2-5,9H,6-8,10-11H2,1H3,(H,19,21)
• InChIKey: HEJKOEKJCXPMIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.542049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.98171
• LogD (pH = 7.4): 1.9830506
• Log P: 1.9830678
• 摩尔折射率: 86.6096 cm^3
• 极化性: 33.232574 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 1.06
• LOG S: -2.54
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5