3-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-1-(4-methylphenyl)urea

• ChemBase编号: 556787
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(CC(CNC(=O)Nc2ccc(cc2)C)CC1)C(CO)CO
• Canonical SMILES: OCC(N1CCC(C1)CNC(=O)Nc1ccc(cc1)C)CO
• InChI: InChI=1S/C16H25N3O3/c1-12-2-4-14(5-3-12)18-16(22)17-8-13-6-7-19(9-13)15(10-20)11-21/h2-5,13,15,20-21H,6-11H2,1H3,(H2,17,18,22)
• InChIKey: RKGVEUNBIXINBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-1-(4-methylphenyl)urea
• IUPAC传统名: 3-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-1-(4-methylphenyl)urea
• 别名: N-({1-[2-hydroxy-1-(hydroxymethyl)ethyl]pyrrolidin-3-yl}methyl)-N'-(4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.904123
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.6450107
• LogD (pH = 7.4): -0.9388764
• Log P: 0.3784661
• 摩尔折射率: 87.3597 cm^3
• 极化性: 33.045437 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 4
• Log P: 1.9
• LOG S: -3.06
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6