2-amino-4-ethyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 504990
• 分子式: C12H18N4O3S
• 平均质量: 298.36132
• 单一同位素质量: 298.10996146
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCC1OCC(=O)N(C1)C
• Canonical SMILES: CN1CC(CNC(=O)c2sc(nc2CC)N)OCC1=O
• InChI: InChI=1S/C12H18N4O3S/c1-3-8-10(20-12(13)15-8)11(18)14-4-7-5-16(2)9(17)6-19-7/h7H,3-6H2,1-2H3,(H2,13,15)(H,14,18)
• InChIKey: PDTIECRRHHGLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.326463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5164257
• LogD (pH = 7.4): -0.5143428
• Log P: -0.51431614
• 摩尔折射率: 74.8626 cm^3
• 极化性: 28.075888 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.03
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4