methyl 2-chloro-5-({[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]carbamoyl}amino)benzoate

• ChemBase编号: 480857
• 分子式: C14H17ClN2O5S
• 平均质量: 360.81318
• 单一同位素质量: 360.05467033
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2cc(C(=O)OC)c(cc2)Cl)CC1
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H17ClN2O5S/c1-22-13(18)11-6-10(2-3-12(11)15)17-14(19)16-7-9-4-5-23(20,21)8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H2,16,17,19)
• InChIKey: IJLMMUINAODCMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.19682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6062405
• LogD (pH = 7.4): 0.60623986
• Log P: 0.6062405
• 摩尔折射率: 87.2727 cm^3
• 极化性: 33.64063 Å^3
• 极化表面积: 101.57 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: 2
• Log P: 1.11
• LOG S: -2.78
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5