N-(5-{[(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)carbamoyl]amino}-2-methoxyphenyl)-2-methoxyacetamide

• ChemBase编号: 743767
• 分子式: C15H19N3O6S
• 平均质量: 369.39286
• 单一同位素质量: 369.09945634
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc(NC(=O)COC)c(cc1)OC
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H19N3O6S/c1-23-8-14(19)18-12-7-10(3-4-13(12)24-2)16-15(20)17-11-5-6-25(21,22)9-11/h3-7,11H,8-9H2,1-2H3,(H,18,19)(H2,16,17,20)
• InChIKey: LBSFTJFVPJJWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)carbamoyl]amino}-2-methoxyphenyl)-2-methoxyacetamide
• IUPAC传统名: N-(5-{[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)carbamoyl]amino}-2-methoxyphenyl)-2-methoxyacetamide
• 别名: N-[5-({[(1,1-dioxido-2,3-dihydro-3-thienyl)amino]carbonyl}amino)-2-methoxyphenyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.515282
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.89674777
• LogD (pH = 7.4): -0.896779
• Log P: -0.89674735
• 摩尔折射率: 92.7351 cm^3
• 极化性: 35.16172 Å^3
• 极化表面积: 122.83 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: 3
• Log P: -0.8
• LOG S: -2.52
• 极化表面积: 122.83 Å^2
• 可自由旋转的化学键: 6