ethyl 4-{[(1,1-dioxo-1λ6-thiolan-3-yl)(ethyl)carbamoyl]amino}benzoate

• ChemBase编号: 681369
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2ccc(C(=O)OCC)cc2)CC)CC1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N(C1CCS(=O)(=O)C1)CC
• InChI: InChI=1S/C16H22N2O5S/c1-3-18(14-9-10-24(21,22)11-14)16(20)17-13-7-5-12(6-8-13)15(19)23-4-2/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,20)
• InChIKey: UMDHEFYYPHJDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)carbamoyl]amino}benzoate
• IUPAC传统名: ethyl 4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)carbamoyl]amino}benzoate
• 别名: ethyl 4-({[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.622692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82193923
• LogD (pH = 7.4): 0.8219368
• Log P: 0.8219393
• 摩尔折射率: 91.4646 cm^3
• 极化性: 35.336895 Å^3
• 极化表面积: 92.78 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: 1
• Log P: 0.69
• LOG S: -2.37
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6