14-(2-ethylphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 763549
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C19H19N3O/c1-2-13-7-3-4-8-14(13)15-11-18(23)20-12-16-19(15)22-10-6-5-9-17(22)21-16/h3-10,15H,2,11-12H2,1H3,(H,20,23)
• InChIKey: WDIFCFZIISIAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-ethylphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(2-ethylphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2-ethylphenyl)-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: 14.251614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9561362
• LogD (pH = 7.4): 2.305006
• Log P: 2.3121595
• 摩尔折射率: 90.8366 cm^3
• 极化性: 34.327007 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.48
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2