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

• ChemBase编号: 630393
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C19H19N3O2/c1-2-24-14-7-5-6-13(10-14)15-11-18(23)20-12-16-19(15)22-9-4-3-8-17(22)21-16/h3-10,15H,2,11-12H2,1H3,(H,20,23)
• InChIKey: KILCCCGRGCVMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3-ethoxyphenyl)-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-ethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(3-ethoxyphenyl)-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: 13.996036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1972383
• LogD (pH = 7.4): 1.5461507
• Log P: 1.5533062
• 摩尔折射率: 92.4062 cm^3
• 极化性: 35.075054 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.15
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3