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)ethan-1-one

• ChemBase编号: 739018
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H22N4O2/c1-13-20-17-12-25-18-6-4-3-5-15(18)11-16(17)19(21-13)23-9-7-22(8-10-23)14(2)24/h3-6H,7-12H2,1-2H3
• InChIKey: DGKNJRSHXIFLQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)ethan-1-one
• IUPAC传统名: 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)ethanone
• 别名: 4-(4-acetylpiperazin-1-yl)-2-methyl-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): 2.2638288
• LogD (pH = 7.4): 2.320949
• Log P: 2.3217285
• 摩尔折射率: 96.6429 cm^3
• 极化性: 36.116367 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -3.74
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 1