3-({2-[1-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 764359
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: c1(nc(n(n1)CCO)CCN(C1CS(=O)(=O)CC1)C)c1oc(cc1)C
• Canonical SMILES: OCCn1nc(nc1CCN(C1CCS(=O)(=O)C1)C)c1ccc(o1)C
• InChI: InChI=1S/C16H24N4O4S/c1-12-3-4-14(24-12)16-17-15(20(18-16)8-9-21)5-7-19(2)13-6-10-25(22,23)11-13/h3-4,13,21H,5-11H2,1-2H3
• InChIKey: DVCQBTSVLHSPGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({2-[2-(2-hydroxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]ethyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: 2-[5-{2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]ethyl}-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.385523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3299214
• LogD (pH = 7.4): -0.3644487
• Log P: -0.3161616
• 摩尔折射率: 116.4996 cm^3
• 极化性: 37.245228 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.5
• LOG S: -0.45
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 7