N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 388463
• 分子式: C19H20FN3O3S
• 平均质量: 389.4438032
• 单一同位素质量: 389.12094074
• SMILES: N1C(=O)C(SCC1C(=O)NCc1c(Oc2c(F)cccc2)nccc1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H20FN3O3S/c1-19(2)18(25)23-14(11-27-19)16(24)22-10-12-6-5-9-21-17(12)26-15-8-4-3-7-13(15)20/h3-9,14H,10-11H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: JTWBRTUUZAXKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.156762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2281394
• LogD (pH = 7.4): 2.2275288
• Log P: 2.2282026
• 摩尔折射率: 101.0594 cm^3
• 极化性: 38.956093 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.29
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5