3-ethyl-3-(oxan-4-ylmethyl)-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea

• ChemBase编号: 774681
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N(CC1CCOCC1)CC)Nc1ccc(/C=C/c2ncccc2)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)/C=C/c1ccccn1)CC1CCOCC1
• InChI: InChI=1S/C22H27N3O2/c1-2-25(17-19-12-15-27-16-13-19)22(26)24-21-10-7-18(8-11-21)6-9-20-5-3-4-14-23-20/h3-11,14,19H,2,12-13,15-17H2,1H3,(H,24,26)/b9-6+
• InChIKey: CYVPOEQPUCFZAD-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-(oxan-4-ylmethyl)-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• IUPAC传统名: 3-ethyl-3-(oxan-4-ylmethyl)-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• 别名: N-ethyl-N'-{4-[(E)-2-pyridin-2-ylvinyl]phenyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.478882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4011817
• LogD (pH = 7.4): 3.4584024
• Log P: 3.4591873
• 摩尔折射率: 110.284 cm^3
• 极化性: 41.48591 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.6
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6