N-[(2-ethoxypyridin-3-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 523799
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: N1C(=O)C(SCC1C(=O)NCc1c(nccc1)OCC)(C)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C15H21N3O3S/c1-4-21-13-10(6-5-7-16-13)8-17-12(19)11-9-22-15(2,3)14(20)18-11/h5-7,11H,4,8-9H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: RMHYSTRJZSJIHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.804322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.783737
• LogD (pH = 7.4): 0.7841908
• Log P: 0.7843501
• 摩尔折射率: 85.814 cm^3
• 极化性: 33.311848 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: 0.92
• LOG S: -2.34
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5