14-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 841686
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc2c(cc1OCC)CCC2
• Canonical SMILES: CCOc1cc2CCCc2cc1C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C22H23N3O2/c1-2-27-19-11-15-7-5-6-14(15)10-16(19)17-12-21(26)23-13-18-22(17)25-9-4-3-8-20(25)24-18/h3-4,8-11,17H,2,5-7,12-13H2,1H3,(H,23,26)
• InChIKey: UESOSCBLLYXMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-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

• 极化性: 39.714535 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
• Acid pKa: 14.087868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2054136
• LogD (pH = 7.4): 2.5538514
• Log P: 2.5609918
• 摩尔折射率: 105.2874 cm^3

Provided by Chembridge

• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.96