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

• ChemBase编号: 838463
• 分子式: C15H18N2O3S2
• 平均质量: 338.44502
• 单一同位素质量: 338.07588445
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cc3nc(sc3cc2)C)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)nc(s2)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18N2O3S2/c1-3-17(12-6-7-22(19,20)9-12)15(18)11-4-5-14-13(8-11)16-10(2)21-14/h4-5,8,12H,3,6-7,9H2,1-2H3
• InChIKey: PUFGXNYXLOXTEY-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-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-methyl-1,3-benzothiazole-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67124903
• LogD (pH = 7.4): 0.6714183
• Log P: 0.6714205
• 摩尔折射率: 85.7408 cm^3
• 极化性: 34.734844 Å^3
• 极化表面积: 67.34 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: 0
• Log P: 0.04
• LOG S: -3.01
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 3