4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 413755
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)NCc2ncc(nc2)C)cc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C18H17N5O2/c1-11-8-20-15(9-19-11)10-21-17(24)13-4-2-12(3-5-13)16-22-18(25-23-16)14-6-7-14/h2-5,8-9,14H,6-7,10H2,1H3,(H,21,24)
• InChIKey: SXOQKICMPFCDCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7035656
• LogD (pH = 7.4): 1.7035806
• Log P: 1.703581
• 摩尔折射率: 102.2683 cm^3
• 极化性: 34.68703 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.16
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5