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

• ChemBase编号: 694480
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc2c(o1)cccc2)C1CN(Cc2c(nc[nH]2)C)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C17H20N4O/c1-12-15(19-11-18-12)10-21-8-4-5-13(9-21)17-20-14-6-2-3-7-16(14)22-17/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,18,19)
• InChIKey: SWJOLOJJQABUGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2671367
• LogD (pH = 7.4): 0.6147869
• Log P: 1.7428378
• 摩尔折射率: 84.7725 cm^3
• 极化性: 33.77177 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -1.9
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3