methyl 5-{[(1,1-dioxo-1λ6-thiolan-3-yl)(ethyl)amino]methyl}furan-2-carboxylate

• ChemBase编号: 464072
• 分子式: C13H19NO5S
• 平均质量: 301.35866
• 单一同位素质量: 301.09839371
• SMILES: S1(=O)(=O)CC(N(Cc2oc(C(=O)OC)cc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C13H19NO5S/c1-3-14(10-6-7-20(16,17)9-10)8-11-4-5-12(19-11)13(15)18-2/h4-5,10H,3,6-9H2,1-2H3
• InChIKey: SMPIWPMEDOSNLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}furan-2-carboxylate
• IUPAC传统名: methyl 5-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}furan-2-carboxylate
• 别名: methyl 5-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-2-furoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7253675
• LogD (pH = 7.4): 0.009933376
• Log P: 0.035258885
• 摩尔折射率: 74.194 cm^3
• 极化性: 29.57494 Å^3
• 极化表面积: 76.82 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: 0
• Log P: 0.24
• LOG S: -0.59
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6