2-(2,5-dimethoxyphenyl)-5-methyl-4-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1,3-oxazole

• ChemBase编号: 520343
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nc(c(o1)C)CN1Cc2n(nc(c2)C)CCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN1CCCn2c(C1)cc(n2)C)C)OC
• InChI: InChI=1S/C21H26N4O3/c1-14-10-16-12-24(8-5-9-25(16)23-14)13-19-15(2)28-21(22-19)18-11-17(26-3)6-7-20(18)27-4/h6-7,10-11H,5,8-9,12-13H2,1-4H3
• InChIKey: BXJCEVUYEJUNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-5-methyl-4-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1,3-oxazole
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-5-methyl-4-({2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1,3-oxazole
• 别名: 5-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7691773
• LogD (pH = 7.4): 1.8693633
• Log P: 1.9391341
• 摩尔折射率: 128.847 cm^3
• 极化性: 41.47267 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.16
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5