2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 384856
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)CCCC2)C)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C15H20N4O3S/c1-18(8-12-17-10-4-2-3-5-11(10)23-12)14(21)9-19-13(20)6-7-16-15(19)22/h2-9H2,1H3,(H,16,22)
• InChIKey: BSLNBVWAARLQDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.912137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04349673
• LogD (pH = 7.4): 0.04389666
• Log P: 0.043903098
• 摩尔折射率: 84.4869 cm^3
• 极化性: 32.345192 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 0.1
• LOG S: -3.05
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4