1-(2-methoxyethyl)-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1-(thiophen-3-ylmethyl)urea

• ChemBase编号: 662665
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: C(=O)(N(Cc1cscc1)CCOC)Nc1cc2c(C(=O)CC2)cc1
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)CCC2=O)Cc1cscc1
• InChI: InChI=1S/C18H20N2O3S/c1-23-8-7-20(11-13-6-9-24-12-13)18(22)19-15-3-4-16-14(10-15)2-5-17(16)21/h3-4,6,9-10,12H,2,5,7-8,11H2,1H3,(H,19,22)
• InChIKey: KQCZXJFUVBZLHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.78107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6460125
• LogD (pH = 7.4): 2.6460109
• Log P: 2.6460125
• 摩尔折射率: 95.8207 cm^3
• 极化性: 35.668583 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.75
• LOG S: -4.06
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6