3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 633990
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(on1)CCC(=O)N1CCN(c2ncccc2C)CC1)c1occc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H21N5O3/c1-14-4-2-8-20-19(14)24-11-9-23(10-12-24)17(25)7-6-16-21-18(22-27-16)15-5-3-13-26-15/h2-5,8,13H,6-7,9-12H2,1H3
• InChIKey: IBYKXWYOWWPZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3743236
• LogD (pH = 7.4): 2.4865696
• Log P: 2.6030934
• 摩尔折射率: 111.1721 cm^3
• 极化性: 37.607773 Å^3
• 极化表面积: 88.5 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: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.27
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 5