N-({2-[(dimethylamino)methyl]phenyl}methyl)-N-methylfuran-3-carboxamide

• ChemBase编号: 427252
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c1(C(=O)N(Cc2c(CN(C)C)cccc2)C)cocc1
• Canonical SMILES: CN(Cc1ccccc1CN(C(=O)c1cocc1)C)C
• InChI: InChI=1S/C16H20N2O2/c1-17(2)10-13-6-4-5-7-14(13)11-18(3)16(19)15-8-9-20-12-15/h4-9,12H,10-11H2,1-3H3
• InChIKey: PGEKKIIVXBZCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N-methylfuran-3-carboxamide
• IUPAC传统名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N-methylfuran-3-carboxamide
• 别名: N-{2-[(dimethylamino)methyl]benzyl}-N-methyl-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.8526228
• LogD (pH = 7.4): 0.8855096
• Log P: 2.0773537
• 摩尔折射率: 80.5985 cm^3
• 极化性: 30.347681 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: 0.43
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4