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

• ChemBase编号: 582720
• 分子式: C18H14ClN3O3
• 平均质量: 355.77506
• 单一同位素质量: 355.072369
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3OCOc3cc1Cl)n1c(n2)cccc1
• InChI: InChI=1S/C18H14ClN3O3/c19-12-7-15-14(24-9-25-15)5-10(12)11-6-17(23)20-8-13-18(11)22-4-2-1-3-16(22)21-13/h1-5,7,11H,6,8-9H2,(H,20,23)
• InChIKey: ZJJCWGPXXNMLDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(6-chloro-2H-1,3-benzodioxol-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-chloro-2H-1,3-benzodioxol-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-chloro-1,3-benzodioxol-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

• Acid pKa: 12.925756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.225649
• LogD (pH = 7.4): 1.5742892
• Log P: 1.5814476
• 摩尔折射率: 91.7661 cm^3
• 极化性: 35.101692 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.31
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 1