2-({3-[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 851869
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1cc(NCC(=O)O)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NCC(=O)O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H24N4O4/c1-4-22(11-15-20-16(26-21-15)8-12(2)3)18(25)13-6-5-7-14(9-13)19-10-17(23)24/h5-7,9,12,19H,4,8,10-11H2,1-3H3,(H,23,24)
• InChIKey: FYWKWOAWTKGIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})carbamoyl]phenyl}amino)acetic acid
• 别名: {[3-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.2038813
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.30847907
• LogD (pH = 7.4): -1.122732
• Log P: 1.4112475
• 摩尔折射率: 98.9134 cm^3
• 极化性: 36.088608 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: 1.92
• LOG S: -3.46
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 9