5-({[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide

• ChemBase编号: 462479
• 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(C(=O)NC)c(cc2)OC)CC1
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H21N3O5S/c1-16-14(19)12-7-11(3-4-13(12)23-2)18-15(20)17-8-10-5-6-24(21,22)9-10/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,19)(H2,17,18,20)
• InChIKey: WVDGNKWGXJUBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide
• IUPAC传统名: 5-({[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide
• 别名: 5-[({[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}carbonyl)amino]-2-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.464627
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0846361
• LogD (pH = 7.4): -1.0846363
• Log P: -1.084636
• 摩尔折射率: 90.8809 cm^3
• 极化性: 34.474167 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: -1.33
• LOG S: -1.97
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 5