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

• ChemBase编号: 531154
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(noc1CN(C(=O)c1cc(NCC(=O)OCC)ccc1)C)C1CC1
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H22N4O4/c1-3-25-16(23)10-19-14-6-4-5-13(9-14)18(24)22(2)11-15-20-17(21-26-15)12-7-8-12/h4-6,9,12,19H,3,7-8,10-11H2,1-2H3
• InChIKey: XZVPSTGDTQYXCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.321415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6783439
• LogD (pH = 7.4): 1.6783665
• Log P: 1.6783669
• 摩尔折射率: 97.3052 cm^3
• 极化性: 35.617737 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 1.19
• LOG S: -2.83
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 9