14-(2,2-difluoro-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: 406145
• 分子式: C18H13F2N3O3
• 平均质量: 357.3109264
• 单一同位素质量: 357.09249773
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc2OC(Oc2cc1)(F)F
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(c1)OC(O3)(F)F)n1c(n2)cccc1
• InChI: InChI=1S/C18H13F2N3O3/c19-18(20)25-13-5-4-10(7-14(13)26-18)11-8-16(24)21-9-12-17(11)23-6-2-1-3-15(23)22-12/h1-7,11H,8-9H2,(H,21,24)
• InChIKey: NTQKDRNASXXALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2,2-difluoro-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-(2,2-difluoro-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-(2,2-difluoro-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: 12.590615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0140698
• LogD (pH = 7.4): 2.3629665
• Log P: 2.3701475
• 摩尔折射率: 85.0312 cm^3
• 极化性: 32.745827 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: 2.98
• LOG S: -4.35
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 1