1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 317128
• 分子式: C22H24N4O4S
• 平均质量: 440.51536
• 单一同位素质量: 440.15182627
• SMILES: c1(nnc(o1)CCC(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1)c1sc(cc1)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C22H24N4O4S/c1-15-2-5-19(31-15)22-24-23-20(30-22)6-7-21(27)26-10-8-25(9-11-26)13-16-3-4-17-18(12-16)29-14-28-17/h2-5,12H,6-11,13-14H2,1H3
• InChIKey: UDIDIYNEOAIWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3411783
• LogD (pH = 7.4): 2.1539993
• Log P: 2.1856277
• 摩尔折射率: 127.4106 cm^3
• 极化性: 44.99217 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.77
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6