N'-cyclopentyl-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]butanediamide

• ChemBase编号: 384959
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(noc1c1ccccc1)CN(C(=O)CCC(=O)NC1CCCC1)C
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H24N4O3/c1-23(18(25)12-11-17(24)20-15-9-5-6-10-15)13-16-21-19(26-22-16)14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3,(H,20,24)
• InChIKey: QBUVPASJCHBUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]succinamide
• 别名: N'-cyclopentyl-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.313975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0755923
• LogD (pH = 7.4): 2.0755923
• Log P: 2.0755923
• 摩尔折射率: 108.1257 cm^3
• 极化性: 37.675022 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.16
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7