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

• ChemBase编号: 752095
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2cc(NC(=O)COC)ccc2)CC1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H21N3O5S/c1-23-9-14(19)17-12-3-2-4-13(7-12)18-15(20)16-8-11-5-6-24(21,22)10-11/h2-4,7,11H,5-6,8-10H2,1H3,(H,17,19)(H2,16,18,20)
• InChIKey: QUVYHVGJHBABKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.66078
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.93769234
• LogD (pH = 7.4): -0.93769455
• Log P: -0.9376923
• 摩尔折射率: 91.759 cm^3
• 极化性: 34.682995 Å^3
• 极化表面积: 113.6 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: 5
• 质子供体: 3
• Log P: -0.61
• LOG S: -2.58
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 6