N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 742700
• 分子式: C13H20N2O3S2
• 平均质量: 316.4395
• 单一同位素质量: 316.09153451
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N(C1CCS(=O)(=O)C1)CC
• InChI: InChI=1S/C13H20N2O3S2/c1-3-5-12-14-11(8-19-12)13(16)15(4-2)10-6-7-20(17,18)9-10/h8,10H,3-7,9H2,1-2H3
• InChIKey: HXIVYWFCNSRLIV-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-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72093993
• LogD (pH = 7.4): 0.72094214
• Log P: 0.72094214
• 摩尔折射率: 78.7344 cm^3
• 极化性: 30.98889 Å^3
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.65
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 5