3-[1-(methoxymethyl)cyclopentyl]-1-[3-(prop-2-en-1-yloxy)phenyl]urea

• ChemBase编号: 327898
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(NC1(COC)CCCC1)Nc1cc(OCC=C)ccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1cccc(c1)OCC=C
• InChI: InChI=1S/C17H24N2O3/c1-3-11-22-15-8-6-7-14(12-15)18-16(20)19-17(13-21-2)9-4-5-10-17/h3,6-8,12H,1,4-5,9-11,13H2,2H3,(H2,18,19,20)
• InChIKey: FRHJBQSXXVFJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(methoxymethyl)cyclopentyl]-1-[3-(prop-2-en-1-yloxy)phenyl]urea
• IUPAC传统名: 3-[1-(methoxymethyl)cyclopentyl]-1-[3-(prop-2-en-1-yloxy)phenyl]urea
• 别名: N-[3-(allyloxy)phenyl]-N'-[1-(methoxymethyl)cyclopentyl]urea

理论计算性质

JChem

• Acid pKa: 13.101845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9061604
• LogD (pH = 7.4): 2.9061596
• Log P: 2.9061604
• 摩尔折射率: 87.4666 cm^3
• 极化性: 33.31561 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.21
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7