4-(4-methoxybutyl)-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 561298
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(onc1C)c1ccc(NC(=O)N2CCN(CC2)CCCCOC)cc1
• Canonical SMILES: COCCCCN1CCN(CC1)C(=O)Nc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C19H27N5O3/c1-15-20-18(27-22-15)16-5-7-17(8-6-16)21-19(25)24-12-10-23(11-13-24)9-3-4-14-26-2/h5-8H,3-4,9-14H2,1-2H3,(H,21,25)
• InChIKey: GUIBAIFORVZEDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxybutyl)-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(4-methoxybutyl)-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(4-methoxybutyl)-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.705404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18849915
• LogD (pH = 7.4): 1.8124946
• Log P: 2.1446488
• 摩尔折射率: 116.3368 cm^3
• 极化性: 39.72876 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.2
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7