N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-4-(2-methyl-1H-imidazol-1-yl)butanamide

• ChemBase编号: 686709
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: S1(=O)(=O)CC(N(C(=O)CCCn2c(ncc2)C)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C14H23N3O3S/c1-3-17(13-6-10-21(19,20)11-13)14(18)5-4-8-16-9-7-15-12(16)2/h7,9,13H,3-6,8,10-11H2,1-2H3
• InChIKey: JGPMFHHJMZBLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-(2-methyl-1H-imidazol-1-yl)butanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-(2-methylimidazol-1-yl)butanamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-4-(2-methyl-1H-imidazol-1-yl)butanamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.15
• LOG S: -1.81
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): -2.0304348
• LogD (pH = 7.4): -1.262592
• Log P: -1.0175251
• 摩尔折射率: 80.8044 cm^3
• 极化性: 32.026978 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4