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

• ChemBase编号: 649065
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cc(c(cc1)O)O
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(c(c1)O)O)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C18H17N3O3/c1-10-2-5-16-20-13-8-19-17(24)7-12(18(13)21(16)9-10)11-3-4-14(22)15(23)6-11/h2-6,9,12,22-23H,7-8H2,1H3,(H,19,24)
• InChIKey: IMHHKUMSMWOISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(3,4-dihydroxyphenyl)-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: 9.267064
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7281105
• LogD (pH = 7.4): 1.240705
• Log P: 1.2604603
• 摩尔折射率: 90.1974 cm^3
• 极化性: 33.703087 Å^3
• 极化表面积: 86.86 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: 4
• 质子供体: 3
• Log P: 0.66
• LOG S: -1.54
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 1