N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 728324
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c(non3)cc2)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C18H17N5O3/c24-17-8-14(11-23(17)10-12-3-5-19-6-4-12)18(25)20-9-13-1-2-15-16(7-13)22-26-21-15/h1-7,14H,8-11H2,(H,20,25)
• InChIKey: SBJJWECFYIWCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.876771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08885508
• LogD (pH = 7.4): 0.019129066
• Log P: 0.020748688
• 摩尔折射率: 93.1045 cm^3
• 极化性: 36.257732 Å^3
• 极化表面积: 101.22 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: 1
• Log P: -0.35
• LOG S: -1.47
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 5