4-({[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)-3-methylbenzamide

• ChemBase编号: 713633
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2c(cc(C(=O)NCCOC)cc2)C)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H25N3O5S/c1-12-9-14(16(21)18-6-7-25-2)3-4-15(12)20-17(22)19-10-13-5-8-26(23,24)11-13/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,18,21)(H2,19,20,22)
• InChIKey: JADBKAWWUQDMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)-3-methylbenzamide
• IUPAC传统名: 4-({[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)-3-methylbenzamide
• 别名: 4-[({[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}carbonyl)amino]-N-(2-methoxyethyl)-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.100107
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4605191
• LogD (pH = 7.4): -0.4605197
• Log P: -0.46051887
• 摩尔折射率: 100.5024 cm^3
• 极化性: 38.069164 Å^3
• 极化表面积: 113.6 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: 5
• 质子供体: 3
• Log P: -0.32
• LOG S: -3.03
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 7