4-methoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}benzamide

• ChemBase编号: 225013
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)c5ccc(cc5)OC)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H24N4O3/c1-31-20-8-5-17(6-9-20)24(30)26-19-7-10-22(25-12-19)27-13-16-11-18(15-27)21-3-2-4-23(29)28(21)14-16/h2-10,12,16,18H,11,13-15H2,1H3,(H,26,30)
• InChIKey: FDAHOMGKOCPXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}benzamide
• IUPAC传统名: 4-methoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}benzamide

登记号

• PubChem SID: 164280923
• PubChem CID: 52905574

理论计算性质

• Acid pKa: 11.956999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0209618
• LogD (pH = 7.4): 2.2997737
• Log P: 2.305313
• 摩尔折射率: 122.8748 cm^3
• 极化性: 44.49528 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds