1-(3-cyano-4-ethoxyphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 730595
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: C1(=O)N(CCNC(=O)Nc2cc(C#N)c(cc2)OCC)CCN1
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C15H19N5O3/c1-2-23-13-4-3-12(9-11(13)10-16)19-14(21)17-5-7-20-8-6-18-15(20)22/h3-4,9H,2,5-8H2,1H3,(H,18,22)(H2,17,19,21)
• InChIKey: XRNJJPOZPFCHQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-ethoxyphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(3-cyano-4-ethoxyphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-(3-cyano-4-ethoxyphenyl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.0734625
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.12046402
• LogD (pH = 7.4): 0.120463215
• Log P: 0.12046404
• 摩尔折射率: 85.3225 cm^3
• 极化性: 31.587982 Å^3
• 极化表面积: 106.49 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: 4
• 质子供体: 3
• Log P: 1.36
• LOG S: -2.94
• 极化表面积: 106.49 Å^2
• 可自由旋转的化学键: 6