2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-5-methyl-1,3-benzoxazole

• ChemBase编号: 686745
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCN(Cc2[nH]c(nc2C)CC)CC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CCN(CC1)c1oc2c(n1)cc(cc2)C
• InChI: InChI=1S/C19H25N5O/c1-4-18-20-14(3)16(21-18)12-23-7-9-24(10-8-23)19-22-15-11-13(2)5-6-17(15)25-19/h5-6,11H,4,7-10,12H2,1-3H3,(H,20,21)
• InChIKey: MVZGRDUHILACMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-5-methyl-1,3-benzoxazole
• IUPAC传统名: 2-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperazin-1-yl}-5-methyl-1,3-benzoxazole
• 别名: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-5-methyl-1,3-benzoxazole

理论计算性质

JChem

• Acid pKa: 14.4634075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8465294
• LogD (pH = 7.4): 2.753836
• Log P: 2.9536753
• 摩尔折射率: 98.8203 cm^3
• 极化性: 38.506622 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.78
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4