1-[(3-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase编号: 734384
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CCO)Nc1cc2c(C(=O)CC2)cc1
• Canonical SMILES: OCCN(C(=O)Nc1ccc2c(c1)CCC2=O)Cc1cccc(c1)OCC
• InChI: InChI=1S/C21H24N2O4/c1-2-27-18-5-3-4-15(12-18)14-23(10-11-24)21(26)22-17-7-8-19-16(13-17)6-9-20(19)25/h3-5,7-8,12-13,24H,2,6,9-11,14H2,1H3,(H,22,26)
• InChIKey: IIKGQTOYJYZISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC传统名: 1-[(3-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)-3-(1-oxo-2,3-dihydroinden-5-yl)urea
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.780545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4215808
• LogD (pH = 7.4): 2.4215791
• Log P: 2.4215808
• 摩尔折射率: 105.1755 cm^3
• 极化性: 39.445557 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.45
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7