1-(2,3-dihydro-1H-inden-4-yl)-3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)urea

• ChemBase编号: 645561
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1c2c(ccc1)CCC2
• Canonical SMILES: O=C(Nc1cccc2c1CCC2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H16N2O3S/c17-14(15-11-7-8-20(18,19)9-11)16-13-6-2-4-10-3-1-5-12(10)13/h2,4,6-8,11H,1,3,5,9H2,(H2,15,16,17)
• InChIKey: CEAVGUQCTNJZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-4-yl)-3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-4-yl)-3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-N'-(1,1-dioxido-2,3-dihydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 13.606587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2050207
• LogD (pH = 7.4): 1.2050204
• Log P: 1.2050207
• 摩尔折射率: 77.8367 cm^3
• 极化性: 29.744272 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.56
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2