6-(4-butyl-3-oxopiperazin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 676771
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H24N4O3/c1-2-3-8-23-9-10-24(12-18(23)25)20-21-16-13-27-17-7-5-4-6-14(17)11-15(16)19(26)22-20/h4-7H,2-3,8-13H2,1H3,(H,21,22,26)
• InChIKey: UZCNADYHWSDGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-butyl-3-oxopiperazin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-(4-butyl-3-oxopiperazin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-(4-butyl-3-oxopiperazin-1-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.959616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5111018
• LogD (pH = 7.4): 1.5043788
• Log P: 1.5148813
• 摩尔折射率: 102.4404 cm^3
• 极化性: 38.657417 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.71
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4