N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 695626
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C1(C(=O)N(Cc2cc3c(non3)cc2)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1ccc2c(c1)non2)C)C
• InChI: InChI=1S/C17H23N5O3/c1-20(2)6-7-22-11-13(9-16(22)23)17(24)21(3)10-12-4-5-14-15(8-12)19-25-18-14/h4-5,8,13H,6-7,9-11H2,1-3H3
• InChIKey: SNAUYGAWEWCGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.098407
• LogD (pH = 7.4): -1.343093
• Log P: -0.24373141
• 摩尔折射率: 93.5646 cm^3
• 极化性: 36.454235 Å^3
• 极化表面积: 82.78 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: 0
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6