4-[5-({[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 468929
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: n1c(noc1CN(Cc1nc(no1)c1ccc(C(=O)O)cc1)C)C1CC1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H17N5O4/c1-22(8-13-18-15(20-25-13)10-2-3-10)9-14-19-16(21-26-14)11-4-6-12(7-5-11)17(23)24/h4-7,10H,2-3,8-9H2,1H3,(H,23,24)
• InChIKey: ZKIQCDOBJFIFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: 4-[5-({[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• 别名: 4-(5-{[[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6975791
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8826111
• LogD (pH = 7.4): -0.564354
• Log P: 1.297834
• 摩尔折射率: 103.7904 cm^3
• 极化性: 34.60605 Å^3
• 极化表面积: 118.38 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: 9
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.99
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 7