3-(2-chloro-5-methylphenyl)-1-[5-(morpholin-4-yl)pentyl]urea

• ChemBase编号: 364776
• 分子式: C17H26ClN3O2
• 平均质量: 339.86024
• 单一同位素质量: 339.17135477
• SMILES: C(=O)(Nc1c(ccc(c1)C)Cl)NCCCCCN1CCOCC1
• Canonical SMILES: O=C(Nc1cc(C)ccc1Cl)NCCCCCN1CCOCC1
• InChI: InChI=1S/C17H26ClN3O2/c1-14-5-6-15(18)16(13-14)20-17(22)19-7-3-2-4-8-21-9-11-23-12-10-21/h5-6,13H,2-4,7-12H2,1H3,(H2,19,20,22)
• InChIKey: GGACOBOSUCOULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-5-methylphenyl)-1-[5-(morpholin-4-yl)pentyl]urea
• IUPAC传统名: 3-(2-chloro-5-methylphenyl)-1-[5-(morpholin-4-yl)pentyl]urea
• 别名: N-(2-chloro-5-methylphenyl)-N'-(5-morpholin-4-ylpentyl)urea

理论计算性质

JChem

• Acid pKa: 12.194912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8370685
• LogD (pH = 7.4): 2.5488188
• Log P: 3.040588
• 摩尔折射率: 95.545 cm^3
• 极化性: 36.214947 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.58
• LOG S: -3.88
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7