1-(3-cyano-4-ethoxyphenyl)-3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 761194
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C(=O)(N(Cc1n(ccn1)C)CCO)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: OCCN(C(=O)Nc1ccc(c(c1)C#N)OCC)Cc1nccn1C
• InChI: InChI=1S/C17H21N5O3/c1-3-25-15-5-4-14(10-13(15)11-18)20-17(24)22(8-9-23)12-16-19-6-7-21(16)2/h4-7,10,23H,3,8-9,12H2,1-2H3,(H,20,24)
• InChIKey: XVZJYHPQAUQTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-ethoxyphenyl)-3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 1-(3-cyano-4-ethoxyphenyl)-3-(2-hydroxyethyl)-3-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N'-(3-cyano-4-ethoxyphenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.577306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.044624325
• LogD (pH = 7.4): 0.575112
• Log P: 0.5927393
• 摩尔折射率: 94.4079 cm^3
• 极化性: 35.047516 Å^3
• 极化表面积: 103.41 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.02
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 7