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

• ChemBase编号: 546799
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: n1c(onc1C)CN(C(=O)c1cc(NCC(=O)O)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NCC(=O)O)Cc1onc(n1)C
• InChI: InChI=1S/C15H18N4O4/c1-3-19(9-13-17-10(2)18-23-13)15(22)11-5-4-6-12(7-11)16-8-14(20)21/h4-7,16H,3,8-9H2,1-2H3,(H,20,21)
• InChIKey: FSOPCZLCNGKBPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3744316
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0594149
• LogD (pH = 7.4): -2.5089903
• Log P: 0.8798033
• 摩尔折射率: 85.1369 cm^3
• 极化性: 30.60789 Å^3
• 极化表面积: 108.56 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: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.91
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 7