3-methyl-1-(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-1-yl)butan-1-one

• ChemBase编号: 542662
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(C(=O)CC(C)C)CC1
• Canonical SMILES: CC(CC(=O)N1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)12-21(27)25-8-10-26(11-9-25)22-18-13-17-6-4-5-7-20(17)28-14-19(18)23-16(3)24-22/h4-7,15H,8-14H2,1-3H3
• InChIKey: FQZBYTIFHOLMEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(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-1-yl)butan-1-one
• IUPAC传统名: 3-methyl-1-(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-1-yl)butan-1-one
• 别名: 2-methyl-4-[4-(3-methylbutanoyl)piperazin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6409922
• LogD (pH = 7.4): 3.6980894
• Log P: 3.6988683
• 摩尔折射率: 110.4194 cm^3
• 极化性: 41.63504 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -5.25
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3