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

• ChemBase编号: 364287
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1cc(C(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)C1CC(=O)NCc2c1n1ccc(cc1n2)C
• InChI: InChI=1S/C20H19N3O4/c1-11-5-6-23-17(7-11)22-15-10-21-18(24)9-13(19(15)23)12-3-4-16(27-2)14(8-12)20(25)26/h3-8,13H,9-10H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: DOGMXEOOEVLMKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6790533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41703215
• LogD (pH = 7.4): -1.7379667
• Log P: -0.27669924
• 摩尔折射率: 99.955 cm^3
• 极化性: 37.357777 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: 1.38
• LOG S: -3.04
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3