14-{2-[2-(dimethylamino)ethoxy]phenyl}-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 781817
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1c(OCCN(C)C)cccc1
• Canonical SMILES: CN(CCOc1ccccc1C1CC(=O)NCc2c1n1cc(C)ccc1n2)C
• InChI: InChI=1S/C22H26N4O2/c1-15-8-9-20-24-18-13-23-21(27)12-17(22(18)26(20)14-15)16-6-4-5-7-19(16)28-11-10-25(2)3/h4-9,14,17H,10-13H2,1-3H3,(H,23,27)
• InChIKey: VLDPRQLIUUOOSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-{2-[2-(dimethylamino)ethoxy]phenyl}-4-methyl-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-[2-(dimethylamino)ethoxy]phenyl}-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-{2-[2-(dimethylamino)ethoxy]phenyl}-8-methyl-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: 13.923324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.864065
• LogD (pH = 7.4): 0.34269756
• Log P: 1.7285641
• 摩尔折射率: 110.7179 cm^3
• 极化性: 42.04896 Å^3
• 极化表面积: 58.87 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: 1.54
• LOG S: -3.28
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5