N-(3-methoxypropyl)-6,6-dimethyl-N-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 844623
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1C(C(=O)N(Cc2ccc(cc2)C)CCCOC)CSC(C1=O)(C)C
• Canonical SMILES: COCCCN(C(=O)C1CSC(C(=O)N1)(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H28N2O3S/c1-14-6-8-15(9-7-14)12-21(10-5-11-24-4)17(22)16-13-25-19(2,3)18(23)20-16/h6-9,16H,5,10-13H2,1-4H3,(H,20,23)
• InChIKey: CYUBTELELZQQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-6,6-dimethyl-N-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-6,6-dimethyl-N-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide
• 别名: N-(3-methoxypropyl)-6,6-dimethyl-N-(4-methylbenzyl)-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.384831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9585094
• LogD (pH = 7.4): 1.9584701
• Log P: 1.9585099
• 摩尔折射率: 102.2924 cm^3
• 极化性: 39.63942 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.99
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7