N-methyl-3-{methyl[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]amino}butanamide

• ChemBase编号: 533666
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(C(CC(=O)NC)C)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1ccc2c(c1)oc(=O)cc2C)C)C
• InChI: InChI=1S/C17H22N2O3/c1-11-7-17(21)22-15-9-13(5-6-14(11)15)10-19(4)12(2)8-16(20)18-3/h5-7,9,12H,8,10H2,1-4H3,(H,18,20)
• InChIKey: DEQPFGGBRKOMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{methyl[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]amino}butanamide
• IUPAC传统名: N-methyl-3-{methyl[(4-methyl-2-oxochromen-7-yl)methyl]amino}butanamide
• 别名: N-methyl-3-{methyl[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]amino}butanamide

理论计算性质

JChem

• Acid pKa: 15.662348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5638151
• LogD (pH = 7.4): 0.08132561
• Log P: 1.5724555
• 摩尔折射率: 86.295 cm^3
• 极化性: 33.159664 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.83
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5