4-methyl-2-[1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 473203
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2nocc2)CCC1
• Canonical SMILES: O=C(c1nocc1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H18N4O2/c1-11-4-2-6-13-15(11)19-16(18-13)12-5-3-8-21(10-12)17(22)14-7-9-23-20-14/h2,4,6-7,9,12H,3,5,8,10H2,1H3,(H,18,19)
• InChIKey: UKKFLJWGURAVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-[1-(3-isoxazolylcarbonyl)-3-piperidinyl]-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0282583
• LogD (pH = 7.4): 2.363182
• Log P: 2.369988
• 摩尔折射率: 86.0344 cm^3
• 极化性: 33.304558 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.97
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2