1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase编号: 486893
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: C(=O)(Nc1cc2c(C(=O)CC2)cc1)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C18H20N2O3S/c21-11-12(8-15-2-1-7-24-15)10-19-18(23)20-14-4-5-16-13(9-14)3-6-17(16)22/h1-2,4-5,7,9,12,21H,3,6,8,10-11H2,(H2,19,20,23)
• InChIKey: RFRNDXNFSNREPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC传统名: 1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(1-oxo-2,3-dihydroinden-5-yl)urea
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.966282
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3048322
• LogD (pH = 7.4): 2.304831
• Log P: 2.3048322
• 摩尔折射率: 95.4761 cm^3
• 极化性: 35.60083 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.03
• LOG S: -4.3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6