1-methyl-N-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-1H-imidazole-2-carboxamide

• ChemBase编号: 667847
• 分子式: C10H15N3O3S
• 平均质量: 257.3094
• 单一同位素质量: 257.08341236
• SMILES: S1(=O)(=O)CC(NC(=O)c2n(ccn2)C)(CC1)C
• Canonical SMILES: O=C(c1nccn1C)NC1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C10H15N3O3S/c1-10(3-6-17(15,16)7-10)12-9(14)8-11-4-5-13(8)2/h4-5H,3,6-7H2,1-2H3,(H,12,14)
• InChIKey: SORIIGVIJYPEDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-1H-imidazole-2-carboxamide
• IUPAC传统名: 1-methyl-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)imidazole-2-carboxamide
• 别名: 1-methyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.8398075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.410736
• LogD (pH = 7.4): -1.4090487
• Log P: -1.4090266
• 摩尔折射率: 62.551 cm^3
• 极化性: 24.519121 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.09
• LOG S: -1.46
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 2