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

• ChemBase编号: 781647
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C1CC(=O)NCc2c1n1ccc(cc1n2)C)F
• InChI: InChI=1S/C19H18FN3O2/c1-11-5-6-23-17(7-11)22-15-10-21-18(24)9-14(19(15)23)13-8-12(20)3-4-16(13)25-2/h3-8,14H,9-10H2,1-2H3,(H,21,24)
• InChIKey: VKPVNJXJLHIZAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(5-fluoro-2-methoxyphenyl)-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-(5-fluoro-2-methoxyphenyl)-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(5-fluoro-2-methoxyphenyl)-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: 13.29052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4811399
• LogD (pH = 7.4): 1.8449845
• Log P: 1.8526216
• 摩尔折射率: 92.9152 cm^3
• 极化性: 34.678253 Å^3
• 极化表面积: 55.63 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: 1.73
• LOG S: -3.15
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2