N-[4-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-oxoethyl)phenyl]butanamide

• ChemBase编号: 764316
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(noc1C)CN1CCN(C(=O)Cc2ccc(NC(=O)CCC)cc2)CC1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C20H27N5O3/c1-3-4-19(26)22-17-7-5-16(6-8-17)13-20(27)25-11-9-24(10-12-25)14-18-21-15(2)28-23-18/h5-8H,3-4,9-14H2,1-2H3,(H,22,26)
• InChIKey: NMBQTASUVOMYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-oxoethyl)phenyl]butanamide
• IUPAC传统名: N-[4-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-oxoethyl)phenyl]butanamide
• 别名: N-[4-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-oxoethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.1877165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7221689
• LogD (pH = 7.4): 1.749501
• Log P: 1.7498609
• 摩尔折射率: 108.3023 cm^3
• 极化性: 40.27931 Å^3
• 极化表面积: 91.57 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: 2.25
• LOG S: -3.94
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7