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

• ChemBase编号: 659873
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(Nc1ccc(/C=C/c2ncccc2)cc1)NCCN1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)/C=C/c1ccccn1)NCCN1CCOCC1
• InChI: InChI=1S/C20H24N4O2/c25-20(22-11-12-24-13-15-26-16-14-24)23-19-8-5-17(6-9-19)4-7-18-3-1-2-10-21-18/h1-10H,11-16H2,(H2,22,23,25)/b7-4+
• InChIKey: DQLNMDUVPOHBER-QPJJXVBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.637845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4408581
• LogD (pH = 7.4): 2.231109
• Log P: 2.2570605
• 摩尔折射率: 104.4388 cm^3
• 极化性: 39.325253 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.58
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6