N-(3-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide

• ChemBase编号: 732459
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(C2N(C(=O)COc3cc(NC(=O)CC)ccc3)CCC2)nonc1C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C18H22N4O4/c1-3-16(23)19-13-6-4-7-14(10-13)25-11-17(24)22-9-5-8-15(22)18-12(2)20-26-21-18/h4,6-7,10,15H,3,5,8-9,11H2,1-2H3,(H,19,23)
• InChIKey: PRFIAFLYBDHRRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide
• IUPAC传统名: N-(3-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide
• 别名: N-(3-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.791164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0161278
• LogD (pH = 7.4): 1.0161276
• Log P: 1.0161278
• 摩尔折射率: 96.0501 cm^3
• 极化性: 35.799927 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.76
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6