methyl 2-hydroxy-5-{12-oxo-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl}benzoate

• ChemBase编号: 428601
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc(C(=O)OC)c(cc1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C19H17N3O4/c1-26-19(25)13-8-11(5-6-15(13)23)12-9-17(24)20-10-14-18(12)22-7-3-2-4-16(22)21-14/h2-8,12,23H,9-10H2,1H3,(H,20,24)
• InChIKey: KEQHOILHQJHULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-{12-oxo-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-14-yl}benzoate
• IUPAC传统名: methyl 2-hydroxy-5-{12-oxo-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-14-yl}benzoate
• 别名: methyl 2-hydroxy-5-(3-oxo-2,3,4,5-tetrahydro-1H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-5-yl)benzoate

理论计算性质

JChem

• Acid pKa: 9.683505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3479785
• LogD (pH = 7.4): 1.6946864
• Log P: 1.7040812
• 摩尔折射率: 95.2006 cm^3
• 极化性: 35.77509 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.56
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3