5-amino-3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 569077
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c2c(nc(c1C#N)N)C1CCN2CC1)c1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1c1c(C#N)c(N)nc2c1N1CCC2CC1
• InChI: InChI=1S/C20H20N4O3/c1-25-14-9-16-15(26-6-7-27-16)8-12(14)17-13(10-21)20(22)23-18-11-2-4-24(5-3-11)19(17)18/h8-9,11H,2-7H2,1H3,(H2,22,23)
• InChIKey: KFWXVPFFZYUYTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9101574
• LogD (pH = 7.4): 1.9156872
• Log P: 1.9157581
• 摩尔折射率: 101.9517 cm^3
• 极化性: 38.98974 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.17
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 2