N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 832535
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(NC(=O)c2ccc(CN3C(c4ncccc4)CCC3)cc2)c(onc1C)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1c1ccccn1)Nc1c(C)noc1C
• InChI: InChI=1S/C22H24N4O2/c1-15-21(16(2)28-25-15)24-22(27)18-10-8-17(9-11-18)14-26-13-5-7-20(26)19-6-3-4-12-23-19/h3-4,6,8-12,20H,5,7,13-14H2,1-2H3,(H,24,27)
• InChIKey: RKULBUFROWKALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-4-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.780659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80745286
• LogD (pH = 7.4): 2.4862156
• Log P: 2.9080305
• 摩尔折射率: 110.5372 cm^3
• 极化性: 41.13869 Å^3
• 极化表面积: 71.26 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: 1.4
• LOG S: -1.84
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5