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

• ChemBase编号: 858422
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N(CC1(CO)CCCC1)C)Nc1cc(/C=C/c2ncccc2)ccc1
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)Nc1cccc(c1)/C=C/c1ccccn1)C
• InChI: InChI=1S/C22H27N3O2/c1-25(16-22(17-26)12-3-4-13-22)21(27)24-20-9-6-7-18(15-20)10-11-19-8-2-5-14-23-19/h2,5-11,14-15,26H,3-4,12-13,16-17H2,1H3,(H,24,27)/b11-10+
• InChIKey: BMABZSHXWJJCQC-ZHACJKMWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.320978
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3896048
• LogD (pH = 7.4): 3.4467528
• Log P: 3.4475367
• 摩尔折射率: 109.5587 cm^3
• 极化性: 41.412754 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: 3.09
• LOG S: -4.5
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6