N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(1H-pyrrol-1-yl)butanamide

• ChemBase编号: 651341
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: C(=O)(N(Cc1ncccc1C)C)C(n1cccc1)CC
• Canonical SMILES: CCC(C(=O)N(Cc1ncccc1C)C)n1cccc1
• InChI: InChI=1S/C16H21N3O/c1-4-15(19-10-5-6-11-19)16(20)18(3)12-14-13(2)8-7-9-17-14/h5-11,15H,4,12H2,1-3H3
• InChIKey: OONKRAQYUCEMEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(1H-pyrrol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(pyrrol-1-yl)butanamide
• 别名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(1H-pyrrol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5310993
• LogD (pH = 7.4): 2.5874083
• Log P: 2.5881793
• 摩尔折射率: 79.4063 cm^3
• 极化性: 30.751232 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.48
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5