N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 389147
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cc3nc([nH]c3cc2)C)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)nc([nH]2)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H19N3O3S/c1-3-18(12-6-7-22(20,21)9-12)15(19)11-4-5-13-14(8-11)17-10(2)16-13/h4-5,8,12H,3,6-7,9H2,1-2H3,(H,16,17)
• InChIKey: QIQBMKQKSLITDN-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-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.201841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46330103
• LogD (pH = 7.4): -0.18766962
• Log P: -0.18254727
• 摩尔折射率: 83.5806 cm^3
• 极化性: 33.74545 Å^3
• 极化表面积: 83.13 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: 1
• Log P: -0.79
• LOG S: -2.18
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3