3-methyl-3-[3-(oxolan-2-yl)propyl]-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea

• ChemBase编号: 575653
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(Nc1cc(/C=C/c2ncccc2)ccc1)N(CCCC1OCCC1)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1cccc(c1)/C=C/c1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-25(15-5-10-21-11-6-16-27-21)22(26)24-20-9-4-7-18(17-20)12-13-19-8-2-3-14-23-19/h2-4,7-9,12-14,17,21H,5-6,10-11,15-16H2,1H3,(H,24,26)/b13-12+
• InChIKey: WZWBQRWHUWDBBZ-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[3-(oxolan-2-yl)propyl]-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• IUPAC传统名: 3-methyl-3-[3-(oxolan-2-yl)propyl]-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• 别名: N-methyl-N'-{3-[(E)-2-pyridin-2-ylvinyl]phenyl}-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.332555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.618572
• LogD (pH = 7.4): 3.67572
• Log P: 3.676504
• 摩尔折射率: 110.0066 cm^3
• 极化性: 41.486332 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.0
• LOG S: -4.43
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7