14-[3-ethoxy-4-hydroxy-5-(prop-2-en-1-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 634539
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc(c(c(c1)CC=C)O)OCC
• Canonical SMILES: CCOc1cc(cc(c1O)CC=C)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C22H23N3O3/c1-3-7-14-10-15(11-18(22(14)27)28-4-2)16-12-20(26)23-13-17-21(16)25-9-6-5-8-19(25)24-17/h3,5-6,8-11,16,27H,1,4,7,12-13H2,2H3,(H,23,26)
• InChIKey: FIEOTXVFVRSSKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[3-ethoxy-4-hydroxy-5-(prop-2-en-1-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[3-ethoxy-4-hydroxy-5-(prop-2-en-1-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(3-allyl-5-ethoxy-4-hydroxyphenyl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 9.733746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9922194
• LogD (pH = 7.4): 2.3391604
• Log P: 2.3483117
• 摩尔折射率: 108.6744 cm^3
• 极化性: 40.961926 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 2.01
• LOG S: -3.67
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5