1-(3-cyanophenyl)-3-{[1-(methoxymethyl)cyclopentyl]methyl}urea

• ChemBase编号: 748551
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: C(=O)(Nc1cc(C#N)ccc1)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C16H21N3O2/c1-21-12-16(7-2-3-8-16)11-18-15(20)19-14-6-4-5-13(9-14)10-17/h4-6,9H,2-3,7-8,11-12H2,1H3,(H2,18,19,20)
• InChIKey: CRFHSRUSMCPFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyanophenyl)-3-{[1-(methoxymethyl)cyclopentyl]methyl}urea
• IUPAC传统名: 1-(3-cyanophenyl)-3-{[1-(methoxymethyl)cyclopentyl]methyl}urea
• 别名: N-(3-cyanophenyl)-N'-{[1-(methoxymethyl)cyclopentyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.2081
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3672538
• LogD (pH = 7.4): 2.367253
• Log P: 2.3672538
• 摩尔折射率: 82.284 cm^3
• 极化性: 31.030579 Å^3
• 极化表面积: 74.15 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.88
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 5