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

• ChemBase编号: 857546
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1sc(cc1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)CN1C(=O)CCNC1=O)Cc1ccc(s1)C
• InChI: InChI=1S/C16H23N3O3S/c1-3-4-9-18(10-13-6-5-12(2)23-13)15(21)11-19-14(20)7-8-17-16(19)22/h5-6H,3-4,7-11H2,1-2H3,(H,17,22)
• InChIKey: PVJIZRDACULTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-butyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: N-butyl-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.530773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7359755
• LogD (pH = 7.4): 1.7359751
• Log P: 1.7359755
• 摩尔折射率: 88.7748 cm^3
• 极化性: 33.964077 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.25
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7