N-(dimethyl-1,2-oxazol-4-yl)-4-{[(1,1-dioxo-1λ6-thiolan-3-yl)(ethyl)amino]methyl}benzamide

• ChemBase编号: 766729
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: S1(=O)(=O)CC(N(Cc2ccc(C(=O)Nc3c(onc3C)C)cc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccc(cc1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C19H25N3O4S/c1-4-22(17-9-10-27(24,25)12-17)11-15-5-7-16(8-6-15)19(23)20-18-13(2)21-26-14(18)3/h5-8,17H,4,9-12H2,1-3H3,(H,20,23)
• InChIKey: QNGLTWAOCOLSLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}benzamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}benzamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-4-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.78029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41590217
• LogD (pH = 7.4): 0.7541655
• Log P: 0.83889586
• 摩尔折射率: 106.617 cm^3
• 极化性: 40.34371 Å^3
• 极化表面积: 92.51 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: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.28
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6