3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(2-hydroxyethyl)-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 769864
• 分子式: C16H21N3O6S
• 平均质量: 383.41944
• 单一同位素质量: 383.11510641
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc(N3C(=O)OCC3)ccc2)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)C(=O)Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C16H21N3O6S/c20-7-5-18(14-4-9-26(23,24)11-14)15(21)17-12-2-1-3-13(10-12)19-6-8-25-16(19)22/h1-3,10,14,20H,4-9,11H2,(H,17,21)
• InChIKey: JMJWDJBXEOQVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(2-hydroxyethyl)-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(2-hydroxyethyl)-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-hydroxyethyl)-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.072233
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0357131
• LogD (pH = 7.4): -1.0357139
• Log P: -1.035713
• 摩尔折射率: 93.8679 cm^3
• 极化性: 36.472416 Å^3
• 极化表面积: 116.25 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: 6
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.65
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 5