3,5-dimethoxy-N-{1,8,15-triazatetracyclo[7.6.0.03,7.010,14]pentadeca-2,7,9,14-tetraen-2-yl}benzamide

• ChemBase编号: 576214
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n12c(nc3c(c1NC(=O)c1cc(cc(c1)OC)OC)CCC3)c1c(n2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)Nc1c2CCCc2nc2n1nc1c2CCC1
• InChI: InChI=1S/C21H22N4O3/c1-27-13-9-12(10-14(11-13)28-2)21(26)23-20-15-5-3-7-17(15)22-19-16-6-4-8-18(16)24-25(19)20/h9-11H,3-8H2,1-2H3,(H,23,26)
• InChIKey: GOSDYFQWKCNEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-{1,8,15-triazatetracyclo[7.6.0.0^3,^7.0^1^0,^1^4]pentadeca-2,7,9,14-tetraen-2-yl}benzamide
• IUPAC传统名: 3,5-dimethoxy-N-{1,8,15-triazatetracyclo[7.6.0.0^3,^7.0^1^0,^1^4]pentadeca-2,7,9,14-tetraen-2-yl}benzamide
• 别名: N-(1,2,3,7,8,9-hexahydrocyclopenta[d]cyclopenta[3,4]pyrazolo[1,5-a]pyrimidin-6-yl)-3,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 12.225576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2818775
• LogD (pH = 7.4): 3.282001
• Log P: 3.282009
• 摩尔折射率: 116.4016 cm^3
• 极化性: 39.32952 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.33
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4