2-(dimethyl-1,3-thiazol-5-yl)-N-[(2-ethoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 864122
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(sc(nc1C)C)CC(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H19N3O2S/c1-4-20-15-12(6-5-7-16-15)9-17-14(19)8-13-10(2)18-11(3)21-13/h5-7H,4,8-9H2,1-3H3,(H,17,19)
• InChIKey: NNDTWPYQEUOLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(2-ethoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(2-ethoxypyridin-3-yl)methyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2-ethoxypyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.84865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.371298
• LogD (pH = 7.4): 1.3737581
• Log P: 1.3737895
• 摩尔折射率: 82.0902 cm^3
• 极化性: 31.436712 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.57
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6