1-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase编号: 564973
• 分子式: C15H18N2O4S
• 平均质量: 322.37942
• 单一同位素质量: 322.09872807
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2cc3c(C(=O)CC3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18N2O4S/c18-14-4-1-11-7-12(2-3-13(11)14)17-15(19)16-8-10-5-6-22(20,21)9-10/h2-3,7,10H,1,4-6,8-9H2,(H2,16,17,19)
• InChIKey: MCAAEZPLPDSGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC传统名: 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(1-oxo-2,3-dihydroinden-5-yl)urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.968088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13797095
• LogD (pH = 7.4): -0.13797204
• Log P: -0.13797094
• 摩尔折射率: 84.1103 cm^3
• 极化性: 32.066017 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.94
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3