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

• ChemBase编号: 373391
• 分子式: C18H16ClN3O2
• 平均质量: 341.79154
• 单一同位素质量: 341.09310445
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1c(cc(cc1)O)Cl
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1Cl)O)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C18H16ClN3O2/c1-10-2-5-16-21-15-8-20-17(24)7-13(18(15)22(16)9-10)12-4-3-11(23)6-14(12)19/h2-6,9,13,23H,7-8H2,1H3,(H,20,24)
• InChIKey: FXSMQWFJLGUCPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-chloro-4-hydroxyphenyl)-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-chloro-4-hydroxyphenyl)-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-chloro-4-hydroxyphenyl)-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: 8.762094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6358804
• LogD (pH = 7.4): 2.135768
• Log P: 2.1680703
• 摩尔折射率: 93.0213 cm^3
• 极化性: 34.97417 Å^3
• 极化表面积: 66.63 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.05
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 1