N,2-dimethyl-N-[1-(pyridin-2-yl)propan-2-yl]-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 734733
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: C(=O)(C(n1cccc1)(C)C)N(C(Cc1ncccc1)C)C
• Canonical SMILES: CC(N(C(=O)C(n1cccc1)(C)C)C)Cc1ccccn1
• InChI: InChI=1S/C17H23N3O/c1-14(13-15-9-5-6-10-18-15)19(4)16(21)17(2,3)20-11-7-8-12-20/h5-12,14H,13H2,1-4H3
• InChIKey: FDABNJHBRCMAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[1-(pyridin-2-yl)propan-2-yl]-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: N,2-dimethyl-N-[1-(pyridin-2-yl)propan-2-yl]-2-(pyrrol-1-yl)propanamide
• 别名: N,2-dimethyl-N-(1-methyl-2-pyridin-2-ylethyl)-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5953329
• LogD (pH = 7.4): 2.6380148
• Log P: 2.6385894
• 摩尔折射率: 83.6726 cm^3
• 极化性: 32.673626 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: 1.91
• LOG S: -1.61
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5