2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 626646
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CN1C(=O)CCNC1=O)Cc1ccc(s1)C
• InChI: InChI=1S/C15H21N3O4S/c1-11-3-4-12(23-11)9-17(7-8-22-2)14(20)10-18-13(19)5-6-16-15(18)21/h3-4H,5-10H2,1-2H3,(H,16,21)
• InChIKey: ZRROPLAJSLIWRT-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-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.381171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36510095
• LogD (pH = 7.4): 0.3651005
• Log P: 0.36510095
• 摩尔折射率: 85.9447 cm^3
• 极化性: 32.87483 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.58
• LOG S: -2.49
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7