1-(3-ethylphenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

• ChemBase编号: 516080
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: C(=O)(Nc1cc(ccc1)CC)NCCC1N(CCC1)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)NCCC1CCCN1C
• InChI: InChI=1S/C16H25N3O/c1-3-13-6-4-7-14(12-13)18-16(20)17-10-9-15-8-5-11-19(15)2/h4,6-7,12,15H,3,5,8-11H2,1-2H3,(H2,17,18,20)
• InChIKey: XSKQROYGAOBZRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.585485
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.72394013
• LogD (pH = 7.4): 0.70094967
• Log P: 2.6032455
• 摩尔折射率: 84.2323 cm^3
• 极化性: 31.798935 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.68
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5