1-(4-ethenylphenyl)-3-methyl-3-(1-methylpyrrolidin-3-yl)urea

• ChemBase编号: 663125
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: C(=O)(N(C1CN(CC1)C)C)Nc1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)NC(=O)N(C1CCN(C1)C)C
• InChI: InChI=1S/C15H21N3O/c1-4-12-5-7-13(8-6-12)16-15(19)18(3)14-9-10-17(2)11-14/h4-8,14H,1,9-11H2,2-3H3,(H,16,19)
• InChIKey: ZBLPAJQJKAAPKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethenylphenyl)-3-methyl-3-(1-methylpyrrolidin-3-yl)urea
• IUPAC传统名: 1-(4-ethenylphenyl)-3-methyl-3-(1-methylpyrrolidin-3-yl)urea
• 别名: N-methyl-N-(1-methylpyrrolidin-3-yl)-N'-(4-vinylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.524797
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.72264826
• LogD (pH = 7.4): 1.0466498
• Log P: 2.0283113
• 摩尔折射率: 79.6631 cm^3
• 极化性: 29.86769 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.52
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3