14-[5-(3-chlorophenyl)furan-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 771633
• 分子式: C21H16ClN3O2
• 平均质量: 377.82364
• 单一同位素质量: 377.09310445
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1oc(cc1)c1cc(Cl)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(o1)c1cccc(c1)Cl)n1c(n2)cccc1
• InChI: InChI=1S/C21H16ClN3O2/c22-14-5-3-4-13(10-14)17-7-8-18(27-17)15-11-20(26)23-12-16-21(15)25-9-2-1-6-19(25)24-16/h1-10,15H,11-12H2,(H,23,26)
• InChIKey: ASFOIUUUSVLPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[5-(3-chlorophenyl)furan-2-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-[5-(3-chlorophenyl)furan-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[5-(3-chlorophenyl)-2-furyl]-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

• LogD (pH = 7.4): 2.4645004
• Log P: 2.4713366
• 摩尔折射率: 103.459 cm^3
• 极化性: 40.394444 Å^3
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.186645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1261153

Provided by Chembridge

• Log P: 3.41
• LOG S: -4.87
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1