N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 779955
• 分子式: C10H15N3O3S
• 平均质量: 257.3094
• 单一同位素质量: 257.08341236
• SMILES: S1(=O)(=O)CC(CNC(=O)c2nc(c[nH]2)C)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H15N3O3S/c1-7-4-11-9(13-7)10(14)12-5-8-2-3-17(15,16)6-8/h4,8H,2-3,5-6H2,1H3,(H,11,13)(H,12,14)
• InChIKey: OWPPTAQHDGAECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-4-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.28439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6662647
• LogD (pH = 7.4): -1.6644399
• Log P: -1.6643606
• 摩尔折射率: 63.0048 cm^3
• 极化性: 24.523712 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.15
• LOG S: -1.41
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 3