4-[4-(2-methoxyethyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 362728
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(N3CCN(CC3)CCOC)ncnc2COc2c(C1)cccc2
• Canonical SMILES: COCCN1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H24N4O2/c1-24-11-10-22-6-8-23(9-7-22)19-16-12-15-4-2-3-5-18(15)25-13-17(16)20-14-21-19/h2-5,14H,6-13H2,1H3
• InChIKey: KYYYOMQSKWFKJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyethyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 4-[4-(2-methoxyethyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-[4-(2-methoxyethyl)piperazin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.66659933
• LogD (pH = 7.4): 2.1267464
• Log P: 2.319203
• 摩尔折射率: 98.7908 cm^3
• 极化性: 37.19693 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.03
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4