14-(2-fluoro-5-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 771305
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1c(ccc(c1)C)F
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(C)ccc1F)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C19H18FN3O/c1-11-3-5-15(20)13(7-11)14-8-18(24)21-9-16-19(14)23-10-12(2)4-6-17(23)22-16/h3-7,10,14H,8-9H2,1-2H3,(H,21,24)
• InChIKey: ZFXFEXFTVWSECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-fluoro-5-methylphenyl)-4-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-fluoro-5-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2-fluoro-5-methylphenyl)-8-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: 13.490214
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9920917
• LogD (pH = 7.4): 2.50981
• Log P: 2.5237143
• 摩尔折射率: 91.4932 cm^3
• 极化性: 33.903294 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.75
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1