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

• ChemBase编号: 778711
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1NCC(=O)O)Cc1onc(n1)CC
• InChI: InChI=1S/C16H20N4O4/c1-3-13-18-14(24-19-13)10-20(4-2)16(23)11-7-5-6-8-12(11)17-9-15(21)22/h5-8,17H,3-4,9-10H2,1-2H3,(H,21,22)
• InChIKey: PJQGOOGAAWWCCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.206917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.86489165
• LogD (pH = 7.4): -0.8683802
• Log P: 2.1787732
• 摩尔折射率: 89.7638 cm^3
• 极化性: 32.433784 Å^3
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.47
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 8