3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-(4-oxo-4H-chromen-6-yl)urea

• ChemBase编号: 677015
• 分子式: C15H16N2O5S
• 平均质量: 336.36294
• 单一同位素质量: 336.07799262
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2cc3c(=O)ccoc3cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)c(=O)cco2)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H16N2O5S/c18-13-3-5-22-14-2-1-11(7-12(13)14)17-15(19)16-8-10-4-6-23(20,21)9-10/h1-3,5,7,10H,4,6,8-9H2,(H2,16,17,19)
• InChIKey: DSVRLWWVFIKXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-(4-oxo-4H-chromen-6-yl)urea
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-(4-oxochromen-6-yl)urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-(4-oxo-4H-chromen-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.746692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30504638
• LogD (pH = 7.4): -0.30504656
• Log P: -0.30504638
• 摩尔折射率: 85.6727 cm^3
• 极化性: 32.53842 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.66
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 3