1-[4-(ethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)-3-(pyridin-4-ylmethyl)urea

• ChemBase编号: 384665
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C(=O)(N(Cc1ccncc1)C(CO)CC)Nc1ccc(SCC)cc1
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)N(C(CO)CC)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O2S/c1-3-17(14-23)22(13-15-9-11-20-12-10-15)19(24)21-16-5-7-18(8-6-16)25-4-2/h5-12,17,23H,3-4,13-14H2,1-2H3,(H,21,24)
• InChIKey: QKTFZNMOSLVKIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(ethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)-3-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 1-[4-(ethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)-3-(pyridin-4-ylmethyl)urea
• 别名: N'-[4-(ethylthio)phenyl]-N-[1-(hydroxymethyl)propyl]-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.378276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8522186
• LogD (pH = 7.4): 2.9601862
• Log P: 2.961806
• 摩尔折射率: 104.6386 cm^3
• 极化性: 39.744408 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: 2.54
• LOG S: -2.69
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8