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

• ChemBase编号: 642059
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C13H16N4O3S/c1-7-15-12-8(3-2-4-9(12)21-7)16-10(18)6-17-11(19)5-14-13(17)20/h8H,2-6H2,1H3,(H,14,20)(H,16,18)
• InChIKey: GBBHNBZJAWENDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.617598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47329363
• LogD (pH = 7.4): -0.47066334
• Log P: -0.4706036
• 摩尔折射率: 74.6808 cm^3
• 极化性: 28.702393 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.88
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3