1-(2,3-dihydro-1H-inden-4-yl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

• ChemBase编号: 755465
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1c2c(ccc1)CCC2
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C16H22N2O3/c1-2-18(14-9-21-10-15(14)19)16(20)17-13-8-4-6-11-5-3-7-12(11)13/h4,6,8,14-15,19H,2-3,5,7,9-10H2,1H3,(H,17,20)/t14-,15-/m0/s1
• InChIKey: XDDPCEYDMOCBGV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-4-yl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-4-yl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• 别名: N'-(2,3-dihydro-1H-inden-4-yl)-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.27283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.900188
• LogD (pH = 7.4): 1.9001874
• Log P: 1.900188
• 摩尔折射率: 81.7281 cm^3
• 极化性: 30.788948 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.79
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3