2-(2-{4,6-dimethyl-11-oxo-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-13-yl}phenoxy)acetic acid

• ChemBase编号: 396415
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1C1CC(=O)Nc2c1c1nc(C)cc(n1n2)C
• InChI: InChI=1S/C19H18N4O4/c1-10-7-11(2)23-19(20-10)17-13(8-15(24)21-18(17)22-23)12-5-3-4-6-14(12)27-9-16(25)26/h3-7,13H,8-9H2,1-2H3,(H,25,26)(H,21,22,24)
• InChIKey: ZWJZQCITGSTPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4,6-dimethyl-11-oxo-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-13-yl}phenoxy)acetic acid
• IUPAC传统名: 2-{4,6-dimethyl-11-oxo-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-13-yl}phenoxyacetic acid
• 别名: [2-(2,4-dimethyl-8-oxo-7,8,9,10-tetrahydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-10-yl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0907183
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5177265
• LogD (pH = 7.4): -1.6001626
• Log P: 1.8628697
• 摩尔折射率: 109.1476 cm^3
• 极化性: 36.43448 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.87
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 4