N-{2-[(6,6-dimethyl-5-oxothiomorpholin-3-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 658917
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: N1C(=O)C(SCC1C(=O)NCCNC(=O)c1cnccc1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C15H20N4O3S/c1-15(2)14(22)19-11(9-23-15)13(21)18-7-6-17-12(20)10-4-3-5-16-8-10/h3-5,8,11H,6-7,9H2,1-2H3,(H,17,20)(H,18,21)(H,19,22)
• InChIKey: FXMNCKZXIBNEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(6,6-dimethyl-5-oxothiomorpholin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(6,6-dimethyl-5-oxothiomorpholin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: 6,6-dimethyl-5-oxo-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.684215
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.86278397
• LogD (pH = 7.4): -0.85794467
• Log P: -0.85768
• 摩尔折射率: 87.7402 cm^3
• 极化性: 33.660927 Å^3
• 极化表面积: 100.19 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: 3
• Log P: -0.47
• LOG S: -2.56
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5