N-({1-[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 628352
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c2c(oc(=O)c1)c(cc(c2)C)C)CN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1cc(=O)oc2c1cc(C)cc2C
• InChI: InChI=1S/C20H24N2O3/c1-13-7-14(2)20-18(8-13)17(9-19(24)25-20)12-22-6-4-5-16(11-22)10-21-15(3)23/h5,7-9H,4,6,10-12H2,1-3H3,(H,21,23)
• InChIKey: KFWZAJJEFRMZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(6,8-dimethyl-2-oxochromen-4-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.266233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -6.568742E-4
• LogD (pH = 7.4): 1.5746249
• Log P: 1.8564793
• 摩尔折射率: 99.6771 cm^3
• 极化性: 37.5641 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.85
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4