2-(1-methyl-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-yl)ethan-1-ol

• ChemBase编号: 393356
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H26N4O2/c1-14-21-18-13-26-19-6-4-3-5-15(19)11-17(18)20(22-14)24-9-8-23(2)16(12-24)7-10-25/h3-6,16,25H,7-13H2,1-2H3
• InChIKey: WUOHNXNPFOEIAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5094125
• LogD (pH = 7.4): 2.1394932
• Log P: 2.4504724
• 摩尔折射率: 103.1996 cm^3
• 极化性: 38.888702 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: 1.43
• LOG S: -3.11
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3