N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 430005
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: n1c(oc(n1)CN(C(=O)CC1C(=O)NCCN1CCC(C)C)C)c1ccccc1
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1nnc(o1)c1ccccc1)C)C
• InChI: InChI=1S/C21H29N5O3/c1-15(2)9-11-26-12-10-22-20(28)17(26)13-19(27)25(3)14-18-23-24-21(29-18)16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,22,28)
• InChIKey: WLSSLJRKIFMJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: N-methyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.008562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9096491
• LogD (pH = 7.4): 0.6384935
• Log P: 0.89549077
• 摩尔折射率: 121.3565 cm^3
• 极化性: 42.879585 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.35
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7