2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 658011
• 分子式: C13H18N4O4S
• 平均质量: 326.37142
• 单一同位素质量: 326.10487608
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)CN1C(=O)CCNC1=O)Cc1nccs1
• InChI: InChI=1S/C13H18N4O4S/c1-21-6-5-16(8-10-14-4-7-22-10)12(19)9-17-11(18)2-3-15-13(17)20/h4,7H,2-3,5-6,8-9H2,1H3,(H,15,20)
• InChIKey: OEWRYFNDVUBCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.990915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4618756
• LogD (pH = 7.4): -1.4616855
• Log P: -1.461682
• 摩尔折射率: 78.5339 cm^3
• 极化性: 30.313116 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.05
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7