1-(5-tert-butyl-2-methoxyphenyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]urea

• ChemBase编号: 614961
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(nc[nH]c1C)CNC(=O)Nc1cc(C(C)(C)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1nc[nH]c1C)C(C)(C)C
• InChI: InChI=1S/C17H24N4O2/c1-11-14(20-10-19-11)9-18-16(22)21-13-8-12(17(2,3)4)6-7-15(13)23-5/h6-8,10H,9H2,1-5H3,(H,19,20)(H2,18,21,22)
• InChIKey: HGLHMJJICMBHBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-2-methoxyphenyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]urea
• IUPAC传统名: 1-(5-tert-butyl-2-methoxyphenyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]urea
• 别名: N-(5-tert-butyl-2-methoxyphenyl)-N'-[(5-methyl-1H-imidazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.938282
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4897527
• LogD (pH = 7.4): 2.285107
• Log P: 2.375508
• 摩尔折射率: 91.8184 cm^3
• 极化性: 34.321392 Å^3
• 极化表面积: 79.04 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: 3
• Log P: 2.55
• LOG S: -3.69
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5