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

• ChemBase编号: 437257
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: n1c(CC(=O)NCC2(c3cc(F)ccc3)CCOCC2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C18H21FN2O2S/c1-13-21-16(11-24-13)10-17(22)20-12-18(5-7-23-8-6-18)14-3-2-4-15(19)9-14/h2-4,9,11H,5-8,10,12H2,1H3,(H,20,22)
• InChIKey: ILJQLIFJDRLJHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.623218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2703712
• LogD (pH = 7.4): 2.2717118
• Log P: 2.271729
• 摩尔折射率: 91.3646 cm^3
• 极化性: 35.063732 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: 1.65
• LOG S: -3.15
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5