3-{ethyl[(4-methyl-1H-imidazol-5-yl)methyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 628517
• 分子式: C11H19N3O2S
• 平均质量: 257.35246
• 单一同位素质量: 257.11979786
• SMILES: S1(=O)(=O)CC(N(Cc2c(nc[nH]2)C)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C11H19N3O2S/c1-3-14(6-11-9(2)12-8-13-11)10-4-5-17(15,16)7-10/h8,10H,3-7H2,1-2H3,(H,12,13)
• InChIKey: KQNMPLDZXLUQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{ethyl[(4-methyl-1H-imidazol-5-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{ethyl[(5-methyl-3H-imidazol-4-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl[(4-methyl-1H-imidazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.0554285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0478163
• LogD (pH = 7.4): -1.0819905
• Log P: -1.0155646
• 摩尔折射率: 67.3241 cm^3
• 极化性: 26.79211 Å^3
• 极化表面积: 66.06 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: -0.58
• LOG S: 0.42
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4