2-(ethylamino)-4-methyl-N-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 823557
• 分子式: C12H19N3O3S2
• 平均质量: 317.42756
• 单一同位素质量: 317.08678348
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NC1(CS(=O)(=O)CC1)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC1(C)CCS(=O)(=O)C1)C
• InChI: InChI=1S/C12H19N3O3S2/c1-4-13-11-14-8(2)9(19-11)10(16)15-12(3)5-6-20(17,18)7-12/h4-7H2,1-3H3,(H,13,14)(H,15,16)
• InChIKey: OEULTRYKZVNLHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-4-methyl-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-4-methyl-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-4-methyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.535778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4555282
• LogD (pH = 7.4): -0.4553415
• Log P: -0.45533907
• 摩尔折射率: 79.222 cm^3
• 极化性: 30.324125 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.52
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 4