1-(3-hydroxypropyl)-3-[2-(propan-2-ylsulfanyl)phenyl]-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 561684
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C(=O)(Nc1c(SC(C)C)cccc1)N(Cc1cnccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1ccccc1SC(C)C)Cc1cccnc1
• InChI: InChI=1S/C19H25N3O2S/c1-15(2)25-18-9-4-3-8-17(18)21-19(24)22(11-6-12-23)14-16-7-5-10-20-13-16/h3-5,7-10,13,15,23H,6,11-12,14H2,1-2H3,(H,21,24)
• InChIKey: OYBMZFJNIGDRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxypropyl)-3-[2-(propan-2-ylsulfanyl)phenyl]-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 1-(3-hydroxypropyl)-3-[2-(isopropylsulfanyl)phenyl]-1-(pyridin-3-ylmethyl)urea
• 别名: N-(3-hydroxypropyl)-N'-[2-(isopropylthio)phenyl]-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.415729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3232358
• LogD (pH = 7.4): 2.3944523
• Log P: 2.3954654
• 摩尔折射率: 105.0292 cm^3
• 极化性: 39.75002 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.2
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8