3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methyl-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea

• ChemBase编号: 850737
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(N(CC1(CC1)CO)C)Nc1ccc(/C=C/c2ncccc2)cc1
• Canonical SMILES: OCC1(CC1)CN(C(=O)Nc1ccc(cc1)/C=C/c1ccccn1)C
• InChI: InChI=1S/C20H23N3O2/c1-23(14-20(15-24)11-12-20)19(25)22-18-9-6-16(7-10-18)5-8-17-4-2-3-13-21-17/h2-10,13,24H,11-12,14-15H2,1H3,(H,22,25)/b8-5+
• InChIKey: UWJIOPYHJZZAEO-VMPITWQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.487857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5003939
• LogD (pH = 7.4): 2.5576146
• Log P: 2.5583994
• 摩尔折射率: 100.3567 cm^3
• 极化性: 37.725815 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.96
• LOG S: -3.33
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6