N-methyl-3-{methyl[(5-methylnaphthalen-1-yl)methyl]amino}butanamide

• ChemBase编号: 595830
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: C(C(=O)NC)C(N(Cc1c2c(c(ccc2)C)ccc1)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1cccc2c1cccc2C)C)C
• InChI: InChI=1S/C18H24N2O/c1-13-7-5-10-17-15(8-6-9-16(13)17)12-20(4)14(2)11-18(21)19-3/h5-10,14H,11-12H2,1-4H3,(H,19,21)
• InChIKey: ONZHQZAMXABIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{methyl[(5-methylnaphthalen-1-yl)methyl]amino}butanamide
• IUPAC传统名: N-methyl-3-{methyl[(5-methylnaphthalen-1-yl)methyl]amino}butanamide
• 别名: N-methyl-3-{methyl[(5-methyl-1-naphthyl)methyl]amino}butanamide

理论计算性质

JChem

• Acid pKa: 16.226702
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.45774442
• LogD (pH = 7.4): 0.6821845
• Log P: 2.9658453
• 摩尔折射率: 88.0138 cm^3
• 极化性: 35.302044 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.15
• LOG S: -3.96
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5