1-(3-methoxyphenyl)-2,2-dimethyl-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazine

• ChemBase编号: 595341
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nnc(o1)CCC)C(=O)N1CC(N(c2cc(OC)ccc2)CC1)(C)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCN(C(C1)(C)C)c1cccc(c1)OC
• InChI: InChI=1S/C19H26N4O3/c1-5-7-16-20-21-17(26-16)18(24)22-10-11-23(19(2,3)13-22)14-8-6-9-15(12-14)25-4/h6,8-9,12H,5,7,10-11,13H2,1-4H3
• InChIKey: QYRCXXHRHKAVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-2,2-dimethyl-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazine
• IUPAC传统名: 1-(3-methoxyphenyl)-2,2-dimethyl-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazine
• 别名: 1-(3-methoxyphenyl)-2,2-dimethyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1757653
• LogD (pH = 7.4): 2.176108
• Log P: 2.1761124
• 摩尔折射率: 101.07 cm^3
• 极化性: 37.33607 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.63
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5