1-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-3-(5-methylpyridin-3-yl)urea

• ChemBase编号: 505000
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(NC(c1ccc(cc1)C(C)C)CCO)Nc1cc(cnc1)C
• Canonical SMILES: OCCC(c1ccc(cc1)C(C)C)NC(=O)Nc1cncc(c1)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)15-4-6-16(7-5-15)18(8-9-23)22-19(24)21-17-10-14(3)11-20-12-17/h4-7,10-13,18,23H,8-9H2,1-3H3,(H2,21,22,24)
• InChIKey: XOAPRNMKPSOBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-3-(5-methylpyridin-3-yl)urea
• IUPAC传统名: 1-[3-hydroxy-1-(4-isopropylphenyl)propyl]-3-(5-methylpyridin-3-yl)urea
• 别名: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]-N'-(5-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.141384
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7222
• LogD (pH = 7.4): 2.7949026
• Log P: 2.7959428
• 摩尔折射率: 97.01 cm^3
• 极化性: 36.548508 Å^3
• 极化表面积: 74.25 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: 3
• Log P: 3.56
• LOG S: -4.63
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6