3-cyclopentyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 678518
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: C(=O)(N(Cc1cscc1)C1CCCC1)Nc1c(N2C(=O)OCC2)cccc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C20H23N3O3S/c24-19(23(16-5-1-2-6-16)13-15-9-12-27-14-15)21-17-7-3-4-8-18(17)22-10-11-26-20(22)25/h3-4,7-9,12,14,16H,1-2,5-6,10-11,13H2,(H,21,24)
• InChIKey: HEMLVIQIPDUIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-cyclopentyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• 别名: N-cyclopentyl-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.111586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7339222
• LogD (pH = 7.4): 3.7339144
• Log P: 3.7339222
• 摩尔折射率: 105.1562 cm^3
• 极化性: 39.778152 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5