1-butyl-4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-2-one

• ChemBase编号: 734233
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H26N4O2/c1-3-4-9-24-10-11-25(13-20(24)26)21-17-12-16-7-5-6-8-19(16)27-14-18(17)22-15(2)23-21/h5-8H,3-4,9-14H2,1-2H3
• InChIKey: DKVIZQKMVOYSQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-2-one
• IUPAC传统名: 1-butyl-4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-2-one
• 别名: 1-butyl-4-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.51141
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.424424
• LogD (pH = 7.4): 3.4737895
• Log P: 3.4744568
• 摩尔折射率: 105.9264 cm^3
• 极化性: 39.794693 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.29
• LOG S: -4.94
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4