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

• ChemBase编号: 855996
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1c(c2occc2)cccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccccc1c1ccco1)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C22H19N3O2/c1-14-8-9-25-20(11-14)24-18-13-23-21(26)12-17(22(18)25)15-5-2-3-6-16(15)19-7-4-10-27-19/h2-11,17H,12-13H2,1H3,(H,23,26)
• InChIKey: HWNBDKCBFZXMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[2-(furan-2-yl)phenyl]-5-methyl-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-(furan-2-yl)phenyl]-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[2-(2-furyl)phenyl]-9-methyl-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: 13.989317
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.203188
• LogD (pH = 7.4): 2.567418
• Log P: 2.575063
• 摩尔折射率: 103.7627 cm^3
• 极化性: 40.30822 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.09
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 2