1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 493405
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)Cc2nonc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(o1)cccc2)Cc1nonc1C
• InChI: InChI=1S/C16H17N5O3/c1-11-13(19-24-18-11)10-15(22)20-6-8-21(9-7-20)16-17-12-4-2-3-5-14(12)23-16/h2-5H,6-10H2,1H3
• InChIKey: HPWPOZKOHUAPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 2-{4-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperazin-1-yl}-1,3-benzoxazole

理论计算性质

JChem

• Log P: 1.1265788
• 摩尔折射率: 86.2583 cm^3
• 极化性: 33.00058 Å^3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1265755
• LogD (pH = 7.4): 1.1265787

Provided by Chembridge

• Log P: 1.1
• LOG S: -2.53
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0