N-methyl-3-[methyl({[2-(5-methylfuran-2-yl)phenyl]methyl})amino]butanamide

• ChemBase编号: 627772
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(oc(cc1)C)c1c(CN(C(CC(=O)NC)C)C)cccc1
• Canonical SMILES: CNC(=O)CC(N(Cc1ccccc1c1ccc(o1)C)C)C
• InChI: InChI=1S/C18H24N2O2/c1-13(11-18(21)19-3)20(4)12-15-7-5-6-8-16(15)17-10-9-14(2)22-17/h5-10,13H,11-12H2,1-4H3,(H,19,21)
• InChIKey: DMMWHJBUWIEOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({[2-(5-methylfuran-2-yl)phenyl]methyl})amino]butanamide
• IUPAC传统名: N-methyl-3-[methyl({[2-(5-methylfuran-2-yl)phenyl]methyl})amino]butanamide
• 别名: N-methyl-3-{methyl[2-(5-methyl-2-furyl)benzyl]amino}butanamide

理论计算性质

JChem

• Acid pKa: 15.820895
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0274881
• LogD (pH = 7.4): 0.21752176
• Log P: 2.3699803
• 摩尔折射率: 89.1992 cm^3
• 极化性: 35.55811 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.94
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6