N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(1H-pyrrol-1-yl)butanamide

• ChemBase编号: 539349
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: C(=O)(N(Cc1oc(cc1)C)C)C(n1cccc1)CC
• Canonical SMILES: CCC(C(=O)N(Cc1ccc(o1)C)C)n1cccc1
• InChI: InChI=1S/C15H20N2O2/c1-4-14(17-9-5-6-10-17)15(18)16(3)11-13-8-7-12(2)19-13/h5-10,14H,4,11H2,1-3H3
• InChIKey: MMKRLUKOCBPRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(1H-pyrrol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(pyrrol-1-yl)butanamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-2-(1H-pyrrol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4707665
• LogD (pH = 7.4): 2.4707665
• Log P: 2.4707665
• 摩尔折射率: 74.5848 cm^3
• 极化性: 28.51273 Å^3
• 极化表面积: 38.38 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: 2.52
• LOG S: -3.25
• 极化表面积: 38.38 Å^2
• 可自由旋转的化学键: 5