2-methyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-N-(pyridin-3-ylmethyl)aniline

• ChemBase编号: 343165
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)c2c(c(NCc3cnccc3)ccc2)C)C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-14-17(7-3-8-18(14)23-13-16-6-4-10-22-12-16)21(27)26-11-5-9-19(26)20-15(2)24-28-25-20/h3-4,6-8,10,12,19,23H,5,9,11,13H2,1-2H3
• InChIKey: KPFZOWGSAKWLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-N-(pyridin-3-ylmethyl)aniline
• IUPAC传统名: 2-methyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-N-(pyridin-3-ylmethyl)aniline
• 别名: (2-methyl-3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]carbonyl}phenyl)(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8338928
• LogD (pH = 7.4): 1.9071147
• Log P: 1.9081527
• 摩尔折射率: 108.9593 cm^3
• 极化性: 39.717762 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.5
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5