2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

• ChemBase编号: 346185
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1nc2c(s1)CCCC2)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H22N4O3S/c1-19-11(15(22)20(2)16(19)23)9-13(21)17-8-7-14-18-10-5-3-4-6-12(10)24-14/h11H,3-9H2,1-2H3,(H,17,21)
• InChIKey: MHVHAETZDUOQPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49207142
• LogD (pH = 7.4): 0.49286196
• Log P: 0.49287212
• 摩尔折射率: 88.9316 cm^3
• 极化性: 34.16958 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.31
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5