1-(2-tert-butyl-6-methylphenyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]urea

• ChemBase编号: 747177
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: c1(c(C(C)(C)C)cccc1C)NC(=O)NCC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CNC(=O)Nc1c(C)cccc1C(C)(C)C
• InChI: InChI=1S/C19H31N3O/c1-6-22-11-10-15(13-22)12-20-18(23)21-17-14(2)8-7-9-16(17)19(3,4)5/h7-9,15H,6,10-13H2,1-5H3,(H2,20,21,23)
• InChIKey: AVAZGDXGLAMFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-tert-butyl-6-methylphenyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 1-(2-tert-butyl-6-methylphenyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]urea
• 别名: N-(2-tert-butyl-6-methylphenyl)-N'-[(1-ethylpyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.752047
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.28091344
• LogD (pH = 7.4): 1.7194917
• Log P: 3.6007674
• 摩尔折射率: 98.5194 cm^3
• 极化性: 37.252544 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: 4.22
• LOG S: -5.12
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5