2-(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-ol

• ChemBase编号: 837455
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H24N4O2/c1-14-20-17-13-25-18-5-3-2-4-15(18)12-16(17)19(21-14)23-8-6-22(7-9-23)10-11-24/h2-5,24H,6-13H2,1H3
• InChIKey: BGDDNWOPVQTBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(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-ol
• IUPAC传统名: 2-(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)ethanol
• 别名: 2-[4-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.69588804
• LogD (pH = 7.4): 2.1436174
• Log P: 2.3167064
• 摩尔折射率: 98.664 cm^3
• 极化性: 37.048256 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.26
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3