N-ethyl-N'-(3-hydroxyphenyl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]butanediamide

• ChemBase编号: 654356
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1c(noc1CCC)CN(C(=O)CCC(=O)Nc1cc(O)ccc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)CCC(=O)Nc1cccc(c1)O)CC
• InChI: InChI=1S/C18H24N4O4/c1-3-6-17-20-15(21-26-17)12-22(4-2)18(25)10-9-16(24)19-13-7-5-8-14(23)11-13/h5,7-8,11,23H,3-4,6,9-10,12H2,1-2H3,(H,19,24)
• InChIKey: LGIPYUPPPPQFFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.23712
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1419363
• LogD (pH = 7.4): 2.135768
• Log P: 2.1420157
• 摩尔折射率: 98.5674 cm^3
• 极化性: 36.442223 Å^3
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.81
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 9