2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 763703
• 分子式: C15H25N3O3S2
• 平均质量: 359.5073
• 单一同位素质量: 359.13373368
• SMILES: S1(=O)(=O)CC(N(CC(=O)N(Cc2nc(sc2)C(C)C)C)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CC(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C15H25N3O3S2/c1-11(2)15-16-12(9-22-15)7-18(4)14(19)8-17(3)13-5-6-23(20,21)10-13/h9,11,13H,5-8,10H2,1-4H3
• InChIKey: IOMOUODNTCUBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3644474
• LogD (pH = 7.4): -0.085052
• Log P: -0.08002945
• 摩尔折射率: 91.1802 cm^3
• 极化性: 36.366325 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.31
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6