3-(3-{[(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide

• ChemBase编号: 624509
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc(CCC(=O)N(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)CCC(=O)N(C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H21N3O4S/c1-19(2)15(20)7-6-12-4-3-5-13(10-12)17-16(21)18-14-8-9-24(22,23)11-14/h3-5,8-10,14H,6-7,11H2,1-2H3,(H2,17,18,21)
• InChIKey: JXFIKPYUBUYEHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.458949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07993848
• LogD (pH = 7.4): -0.07993879
• Log P: -0.079938434
• 摩尔折射率: 92.4797 cm^3
• 极化性: 35.540226 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.71
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5