1-(2-chloro-6-methylphenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

• ChemBase编号: 395190
• 分子式: C15H22ClN3O
• 平均质量: 295.80768
• 单一同位素质量: 295.14514002
• SMILES: c1(NC(=O)NCCC2N(CCC2)C)c(Cl)cccc1C
• Canonical SMILES: O=C(Nc1c(C)cccc1Cl)NCCC1CCCN1C
• InChI: InChI=1S/C15H22ClN3O/c1-11-5-3-7-13(16)14(11)18-15(20)17-9-8-12-6-4-10-19(12)2/h3,5,7,12H,4,6,8-10H2,1-2H3,(H2,17,18,20)
• InChIKey: GHOMVKSCAZWGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-methylphenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• IUPAC传统名: 1-(2-chloro-6-methylphenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• 别名: N-(2-chloro-6-methylphenyl)-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.279614
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.5644613
• LogD (pH = 7.4): 0.860429
• Log P: 2.7627215
• 摩尔折射率: 84.4361 cm^3
• 极化性: 31.83499 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.81
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4