3-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase编号: 478391
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(NC(c1ncccc1C)C1CC1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C21H25N3O2/c1-14(2)13-26-18-9-5-4-8-17(18)23-21(25)24-20(16-10-11-16)19-15(3)7-6-12-22-19/h4-9,12,16,20H,1,10-11,13H2,2-3H3,(H2,23,24,25)
• InChIKey: GCNLTZDYHJQAKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-N'-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.941438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.965978
• LogD (pH = 7.4): 4.0116253
• Log P: 4.012254
• 摩尔折射率: 103.0643 cm^3
• 极化性: 39.399277 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: 3.82
• LOG S: -3.73
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7