3-[(1H-imidazol-2-ylmethyl)(prop-2-en-1-yl)amino]-3-methyl-1λ6-thiolane-1,1-dione

• ChemBase编号: 856642
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: S1(=O)(=O)CC(N(Cc2ncc[nH]2)CC=C)(CC1)C
• Canonical SMILES: C=CCN(C1(C)CCS(=O)(=O)C1)Cc1ncc[nH]1
• InChI: InChI=1S/C12H19N3O2S/c1-3-7-15(9-11-13-5-6-14-11)12(2)4-8-18(16,17)10-12/h3,5-6H,1,4,7-10H2,2H3,(H,13,14)
• InChIKey: ZSKCDZNCHVUHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1H-imidazol-2-ylmethyl)(prop-2-en-1-yl)amino]-3-methyl-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(1H-imidazol-2-ylmethyl)(prop-2-en-1-yl)amino]-3-methyl-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-(1H-imidazol-2-ylmethyl)-3-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 12.617707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9902492
• LogD (pH = 7.4): -0.3651744
• Log P: -0.33875087
• 摩尔折射率: 71.2344 cm^3
• 极化性: 28.456982 Å^3
• 极化表面积: 66.06 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: -0.03
• LOG S: -0.13
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5