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

• ChemBase编号: 375505
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: C1(C(=O)N(Cc2cc3c(non3)cc2)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C19H19N5O3/c1-23(10-14-2-3-16-17(8-14)22-27-21-16)19(26)15-9-18(25)24(12-15)11-13-4-6-20-7-5-13/h2-8,15H,9-12H2,1H3
• InChIKey: NARHPNYWWCUPRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13482095
• LogD (pH = 7.4): 0.24280514
• Log P: 0.24442476
• 摩尔折射率: 98.0012 cm^3
• 极化性: 38.094475 Å^3
• 极化表面积: 92.43 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: 0
• Log P: -0.06
• LOG S: -1.82
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5