1-(4-cyanonaphthalen-1-yl)-3-{[1-(morpholin-4-yl)cyclopentyl]methyl}urea

• ChemBase编号: 633186
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(Nc1c2c(c(C#N)cc1)cccc2)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: N#Cc1ccc(c2c1cccc2)NC(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C22H26N4O2/c23-15-17-7-8-20(19-6-2-1-5-18(17)19)25-21(27)24-16-22(9-3-4-10-22)26-11-13-28-14-12-26/h1-2,5-8H,3-4,9-14,16H2,(H2,24,25,27)
• InChIKey: YQBWTHDMKWRSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyanonaphthalen-1-yl)-3-{[1-(morpholin-4-yl)cyclopentyl]methyl}urea
• IUPAC传统名: 1-(4-cyanonaphthalen-1-yl)-3-{[1-(morpholin-4-yl)cyclopentyl]methyl}urea
• 别名: N-(4-cyano-1-naphthyl)-N'-[(1-morpholin-4-ylcyclopentyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.665498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3530188
• LogD (pH = 7.4): 2.8244925
• Log P: 3.0252743
• 摩尔折射率: 110.0626 cm^3
• 极化性: 43.024513 Å^3
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.92
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 4