14-(4-methyl-1H-imidazol-5-yl)-2,17-diazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13(18)-hexaen-16-one

• ChemBase编号: 549345
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: C1(c2c(nc[nH]2)C)c2c(NC(=O)C1)cc1Nc3c(CCc1c2)cccc3
• Canonical SMILES: O=C1Nc2cc3Nc4ccccc4CCc3cc2C(C1)c1[nH]cnc1C
• InChI: InChI=1S/C21H20N4O/c1-12-21(23-11-22-12)16-9-20(26)25-19-10-18-14(8-15(16)19)7-6-13-4-2-3-5-17(13)24-18/h2-5,8,10-11,16,24H,6-7,9H2,1H3,(H,22,23)(H,25,26)
• InChIKey: ANKPBXQZVUOSJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(4-methyl-1H-imidazol-5-yl)-2,17-diazatetracyclo[9.8.0.0^3,^8.0^1^3,^1^8]nonadeca-1(19),3,5,7,11,13(18)-hexaen-16-one
• IUPAC传统名: 14-(5-methyl-3H-imidazol-4-yl)-2,17-diazatetracyclo[9.8.0.0^3,^8.0^1^3,^1^8]nonadeca-1(19),3,5,7,11,13(18)-hexaen-16-one
• 别名: 4-(4-methyl-1H-imidazol-5-yl)-1,3,4,6,7,12-hexahydro-2H-quino[7,6-b][1]benzazepin-2-one

理论计算性质

JChem

• Acid pKa: 13.739362
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0080743
• LogD (pH = 7.4): 2.743864
• Log P: 2.795432
• 摩尔折射率: 103.0967 cm^3
• 极化性: 38.01854 Å^3
• 极化表面积: 69.81 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: 2
• 质子供体: 3
• Log P: 2.72
• LOG S: -5.16
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 1