N-[(2-ethoxypyridin-3-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 767905
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: C(=O)(NC(C(=O)NCc1c(nccc1)OCC)(C)C)c1sccc1
• Canonical SMILES: CCOc1ncccc1CNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C17H21N3O3S/c1-4-23-15-12(7-5-9-18-15)11-19-16(22)17(2,3)20-14(21)13-8-6-10-24-13/h5-10H,4,11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: OLVIKRFSNIBGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{[(2-ethoxypyridin-3-yl)methyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.111559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.156474
• LogD (pH = 7.4): 2.1570776
• Log P: 2.1570854
• 摩尔折射率: 92.9147 cm^3
• 极化性: 35.346775 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.61
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7