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

• ChemBase编号: 780767
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S1(=O)(=O)CC(NC(=O)Nc2c(c(NC(=O)COC)ccc2)C)(CC1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NC1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C16H23N3O5S/c1-11-12(17-14(20)9-24-3)5-4-6-13(11)18-15(21)19-16(2)7-8-25(22,23)10-16/h4-6H,7-10H2,1-3H3,(H,17,20)(H2,18,19,21)
• InChIKey: JKGKUZKNOYINAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8055935
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2612428
• LogD (pH = 7.4): -0.26124442
• Log P: -0.26124278
• 摩尔折射率: 96.0412 cm^3
• 极化性: 36.437862 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.25
• LOG S: -3.42
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 5