1-(5-acetyl-2-ethoxyphenyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase编号: 576785
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OCC)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Nc1cc(ccc1OCC)C(=O)C)Cc1nccn1C
• InChI: InChI=1S/C19H26N4O3/c1-5-10-23(13-18-20-9-11-22(18)4)19(25)21-16-12-15(14(3)24)7-8-17(16)26-6-2/h7-9,11-12H,5-6,10,13H2,1-4H3,(H,21,25)
• InChIKey: XBUCNNRFRDKVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetyl-2-ethoxyphenyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea
• IUPAC传统名: 1-(5-acetyl-2-ethoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• 别名: N'-(5-acetyl-2-ethoxyphenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

理论计算性质

JChem

• Acid pKa: 11.690213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3155882
• LogD (pH = 7.4): 1.8460734
• Log P: 1.8637229
• 摩尔折射率: 102.0694 cm^3
• 极化性: 38.143013 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.85
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8