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

• ChemBase编号: 393311
• 分子式: C18H26N2O3S2
• 平均质量: 382.54064
• 单一同位素质量: 382.1384847
• SMILES: S1(=O)(=O)CC(N(CC(=O)N(C2CC2)Cc2ccc(SC)cc2)C)CC1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)CN(C1CCS(=O)(=O)C1)C)C1CC1
• InChI: InChI=1S/C18H26N2O3S2/c1-19(16-9-10-25(22,23)13-16)12-18(21)20(15-5-6-15)11-14-3-7-17(24-2)8-4-14/h3-4,7-8,15-16H,5-6,9-13H2,1-2H3
• InChIKey: MQQGUEAANVEVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: N-cyclopropyl-2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: N-cyclopropyl-2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-[4-(methylthio)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62347746
• LogD (pH = 7.4): 0.9018952
• Log P: 0.9069007
• 摩尔折射率: 102.822 cm^3
• 极化性: 40.92459 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.14
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7