14-(6-methoxy-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: 472754
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C19H17N3O4/c1-24-14-8-16-15(25-10-26-16)6-11(14)12-7-18(23)20-9-13-19(12)22-5-3-2-4-17(22)21-13/h2-6,8,12H,7,9-10H2,1H3,(H,20,23)
• InChIKey: NZYWNRQCVSIXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(6-methoxy-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-methoxy-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-methoxy-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: 13.5038805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4641599
• LogD (pH = 7.4): 0.81258917
• Log P: 0.8197317
• 摩尔折射率: 93.4245 cm^3
• 极化性: 35.731956 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.26
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 2