1-[4-(2-methylpropoxy)phenyl]-3-[2-(pyridin-3-yl)ethyl]urea

• ChemBase编号: 379839
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(Nc1ccc(OCC(C)C)cc1)NCCc1cnccc1
• Canonical SMILES: CC(COc1ccc(cc1)NC(=O)NCCc1cccnc1)C
• InChI: InChI=1S/C18H23N3O2/c1-14(2)13-23-17-7-5-16(6-8-17)21-18(22)20-11-9-15-4-3-10-19-12-15/h3-8,10,12,14H,9,11,13H2,1-2H3,(H2,20,21,22)
• InChIKey: BJOIAXGZPWOYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpropoxy)phenyl]-3-[2-(pyridin-3-yl)ethyl]urea
• IUPAC传统名: 1-[4-(2-methylpropoxy)phenyl]-3-[2-(pyridin-3-yl)ethyl]urea
• 别名: N-(4-isobutoxyphenyl)-N'-(2-pyridin-3-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 14.215425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8922899
• LogD (pH = 7.4): 2.981875
• Log P: 2.9831805
• 摩尔折射率: 91.9125 cm^3
• 极化性: 34.918514 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -2.63
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7