1-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea

• ChemBase编号: 409399
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(Cc2cc(C=C)ccc2)CC(CNC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)Cc1cccc(c1)C=C
• InChI: InChI=1S/C17H25N3O/c1-3-14-6-5-7-15(10-14)12-20-9-8-16(13-20)11-19-17(21)18-4-2/h3,5-7,10,16H,1,4,8-9,11-13H2,2H3,(H2,18,19,21)
• InChIKey: CKYLSTSYLOVMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea
• IUPAC传统名: 1-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea
• 别名: N-ethyl-N'-{[1-(3-vinylbenzyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 15.300877
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.219196
• LogD (pH = 7.4): 0.37029684
• Log P: 1.9858963
• 摩尔折射率: 87.5528 cm^3
• 极化性: 33.56691 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.88
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6