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

• ChemBase编号: 426281
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1cc(c(cc1)F)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(c(c1)C)F)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C19H18FN3O/c1-11-5-6-23-17(7-11)22-16-10-21-18(24)9-14(19(16)23)13-3-4-15(20)12(2)8-13/h3-8,14H,9-10H2,1-2H3,(H,21,24)
• InChIKey: GVTXYWYDYWSRTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(4-fluoro-3-methylphenyl)-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

• 质子供体: 1
• LogD (pH = 5.5): 2.1517165
• LogD (pH = 7.4): 2.5160632
• Log P: 2.5237143
• 摩尔折射率: 91.4932 cm^3
• 极化性: 33.90679 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
• Acid pKa: 13.516468
• 质子受体: 2

Provided by Chembridge

• 质子供体: 1
• Log P: 2.34
• LOG S: -3.56
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2