14-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-6-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 504020
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: n12c(nc3c1C(CC(=O)NC3)c1ccc(C#CC(O)(C)C)cc1)c(ccc2)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)C#CC(O)(C)C)n1c(n2)c(C)ccc1
• InChI: InChI=1S/C23H23N3O2/c1-15-5-4-12-26-21-18(13-20(27)24-14-19(21)25-22(15)26)17-8-6-16(7-9-17)10-11-23(2,3)28/h4-9,12,18,28H,13-14H2,1-3H3,(H,24,27)
• InChIKey: QRJMDXSLFGCGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-6-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-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-6-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-10-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: 13.470452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7687627
• LogD (pH = 7.4): 2.258682
• Log P: 2.271237
• 摩尔折射率: 107.7404 cm^3
• 极化性: 41.19989 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.96
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3