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

• ChemBase编号: 400907
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(Nc1c(OCC(=C)C)cccc1)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)Nc1ccccc1OCC(=C)C
• InChI: InChI=1S/C18H27N3O2/c1-4-21-11-7-8-15(21)12-19-18(22)20-16-9-5-6-10-17(16)23-13-14(2)3/h5-6,9-10,15H,2,4,7-8,11-13H2,1,3H3,(H2,19,20,22)
• InChIKey: CMVKMPUAOYDOFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.980328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30740732
• LogD (pH = 7.4): 1.3789396
• Log P: 2.7590435
• 摩尔折射率: 94.3812 cm^3
• 极化性: 35.99221 Å^3
• 极化表面积: 53.6 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: 3.33
• LOG S: -4.36
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7