N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 547989
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: N1(C(C(=O)N(Cc2cc3c(non3)cc2)C)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C15H18N4O3/c1-10(19-7-3-4-14(19)20)15(21)18(2)9-11-5-6-12-13(8-11)17-22-16-12/h5-6,8,10H,3-4,7,9H2,1-2H3
• InChIKey: WKVGAXVKGTWXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.40571964
• Log P: 0.40571964
• 摩尔折射率: 80.0381 cm^3
• 极化性: 31.25277 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4057196

Provided by Chembridge

• Log P: 0.47
• LOG S: -1.81
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0