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

• ChemBase编号: 761680
• 分子式: C17H21FN2O2S
• 平均质量: 336.4242432
• 单一同位素质量: 336.13077714
• SMILES: n1c(CC(=O)N(Cc2ccc(F)cc2)CCCOC)csc1C
• Canonical SMILES: COCCCN(C(=O)Cc1csc(n1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O2S/c1-13-19-16(12-23-13)10-17(21)20(8-3-9-22-2)11-14-4-6-15(18)7-5-14/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: NASYOVRAGBNYGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2979136
• LogD (pH = 7.4): 2.2992537
• Log P: 2.2992706
• 摩尔折射率: 88.9962 cm^3
• 极化性: 33.94658 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.38
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7