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

• ChemBase编号: 834365
• 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)ccc(c2)CC)CN1CC=C(CNC(=O)C)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(CN1CCC(=CC1)CNC(=O)C)cc(=O)o2
• InChI: InChI=1S/C20H24N2O3/c1-3-15-4-5-19-18(10-15)17(11-20(24)25-19)13-22-8-6-16(7-9-22)12-21-14(2)23/h4-6,10-11H,3,7-9,12-13H2,1-2H3,(H,21,23)
• InChIKey: HFTWLRFWDICLMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.318181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06932568
• LogD (pH = 7.4): 1.5058633
• Log P: 1.7876265
• 摩尔折射率: 99.2369 cm^3
• 极化性: 37.639416 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: 1.4
• LOG S: -2.88
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5