N-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-5-oxo-N-(pyridin-3-ylmethyl)thiomorpholine-3-carboxamide

• ChemBase编号: 491613
• 分子式: C21H24FN3O2S
• 平均质量: 401.4975632
• 单一同位素质量: 401.15732624
• SMILES: N1C(C(=O)N(Cc2cnccc2)CCc2ccc(F)cc2)CSC(C1=O)(C)C
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)C1CSC(C(=O)N1)(C)C)Cc1cccnc1
• InChI: InChI=1S/C21H24FN3O2S/c1-21(2)20(27)24-18(14-28-21)19(26)25(13-16-4-3-10-23-12-16)11-9-15-5-7-17(22)8-6-15/h3-8,10,12,18H,9,11,13-14H2,1-2H3,(H,24,27)
• InChIKey: BGEIBXXJXWRADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-5-oxo-N-(pyridin-3-ylmethyl)thiomorpholine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-5-oxo-N-(pyridin-3-ylmethyl)thiomorpholine-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-5-oxo-N-(pyridin-3-ylmethyl)thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.666897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2979915
• LogD (pH = 7.4): 2.36905
• Log P: 2.370268
• 摩尔折射率: 108.7694 cm^3
• 极化性: 41.861053 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.05
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6