1-(3-hydroxy-3-phenylpropyl)-1-methyl-3-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 856087
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C19H25N3O2/c1-13-12-14(2)20-15(3)18(13)21-19(24)22(4)11-10-17(23)16-8-6-5-7-9-16/h5-9,12,17,23H,10-11H2,1-4H3,(H,21,24)
• InChIKey: WXSMZTFSTRQRGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-3-phenylpropyl)-1-methyl-3-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC传统名: 1-(3-hydroxy-3-phenylpropyl)-1-methyl-3-(2,4,6-trimethylpyridin-3-yl)urea
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-N'-(2,4,6-trimethylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.717442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.884247
• LogD (pH = 7.4): 1.958793
• Log P: 2.03735
• 摩尔折射率: 96.8989 cm^3
• 极化性: 36.471527 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.73
• LOG S: -3.92
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5