N1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-N3-methylpyrrolidine-1,3-dicarboxamide

• ChemBase编号: 667378
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: C(=O)(N1CC(C(=O)NC)CC1)Nc1cc(c2nnc(o2)CC)ccc1OC
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)Nc1cc(ccc1OC)c1nnc(o1)CC
• InChI: InChI=1S/C18H23N5O4/c1-4-15-21-22-17(27-15)11-5-6-14(26-3)13(9-11)20-18(25)23-8-7-12(10-23)16(24)19-2/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,19,24)(H,20,25)
• InChIKey: VJGGWZYZRZBESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-N3-methylpyrrolidine-1,3-dicarboxamide
• IUPAC传统名: N1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-N3-methylpyrrolidine-1,3-dicarboxamide
• 别名: N~1~-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-N~3~-methylpyrrolidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.708306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19808453
• LogD (pH = 7.4): 0.19806467
• Log P: 0.19808497
• 摩尔折射率: 111.2949 cm^3
• 极化性: 37.60772 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.48
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5