3-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-(4-oxo-4H-chromen-6-yl)urea

• ChemBase编号: 729505
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Nc2cc3c(=O)ccoc3cc2)CCC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)c(=O)cco2)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H21N3O5S/c1-26(23,24)20-7-2-3-12(11-20)10-18-17(22)19-13-4-5-16-14(9-13)15(21)6-8-25-16/h4-6,8-9,12H,2-3,7,10-11H2,1H3,(H2,18,19,22)
• InChIKey: SAGSCQBXSISPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-(4-oxo-4H-chromen-6-yl)urea
• IUPAC传统名: 3-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-(4-oxochromen-6-yl)urea
• 别名: N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-N'-(4-oxo-4H-chromen-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.746656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.048218206
• LogD (pH = 7.4): 0.048218034
• Log P: 0.04821821
• 摩尔折射率: 97.767 cm^3
• 极化性: 37.351913 Å^3
• 极化表面积: 104.81 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: 0.95
• LOG S: -2.78
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 3