N-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-(pyridin-3-yl)propyl]butanamide

• ChemBase编号: 495499
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N(C(=O)CCCN1C(=O)CCC1)(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)CCCN1CCCC1=O)C)c1cccnc1
• InChI: InChI=1S/C17H25N3O2/c1-3-15(14-7-4-10-18-13-14)19(2)16(21)8-5-11-20-12-6-9-17(20)22/h4,7,10,13,15H,3,5-6,8-9,11-12H2,1-2H3
• InChIKey: UXGFTJCGSYVHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-(pyridin-3-yl)propyl]butanamide
• IUPAC传统名: N-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-(pyridin-3-yl)propyl]butanamide
• 别名: N-methyl-4-(2-oxopyrrolidin-1-yl)-N-(1-pyridin-3-ylpropyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66541547
• LogD (pH = 7.4): 0.7330783
• Log P: 0.7340316
• 摩尔折射率: 85.7077 cm^3
• 极化性: 33.214252 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.33
• LOG S: -1.71
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7