5-{1-azabicyclo[3.2.1]octan-5-yloxy}-4-ethyl-7-methyl-2H-chromen-2-one

• ChemBase编号: 359466
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC12CN(CC1)CCC2)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(cc(c2)C)OC12CCCN(C2)CC1
• InChI: InChI=1S/C19H23NO3/c1-3-14-11-17(21)22-15-9-13(2)10-16(18(14)15)23-19-5-4-7-20(12-19)8-6-19/h9-11H,3-8,12H2,1-2H3
• InChIKey: BYKGBESZXLFKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-azabicyclo[3.2.1]octan-5-yloxy}-4-ethyl-7-methyl-2H-chromen-2-one
• IUPAC传统名: 5-{1-azabicyclo[3.2.1]octan-5-yloxy}-4-ethyl-7-methylchromen-2-one
• 别名: 5-(1-azabicyclo[3.2.1]oct-5-yloxy)-4-ethyl-7-methyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20877367
• LogD (pH = 7.4): 1.0666361
• Log P: 3.1794856
• 摩尔折射率: 89.9523 cm^3
• 极化性: 34.780537 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.69
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3