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

• ChemBase编号: 632135
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(noc1CNC(=O)CC1N(Cc2ccccc2)CCNC1=O)C1CC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)Cc1ccccc1)NCc1onc(n1)C1CC1
• InChI: InChI=1S/C19H23N5O3/c25-16(21-11-17-22-18(23-27-17)14-6-7-14)10-15-19(26)20-8-9-24(15)12-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,20,26)(H,21,25)
• InChIKey: XCDRMCPCLMXIAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.632455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0062659085
• LogD (pH = 7.4): 0.9283076
• Log P: 0.9727148
• 摩尔折射率: 99.2627 cm^3
• 极化性: 37.738045 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 0.89
• LOG S: -2.65
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7