6-[4-(2-methoxyethyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 409870
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H24N4O3/c1-25-11-10-22-6-8-23(9-7-22)19-20-16-13-26-17-5-3-2-4-14(17)12-15(16)18(24)21-19/h2-5H,6-13H2,1H3,(H,20,21,24)
• InChIKey: WIRJRGADIZLPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-methoxyethyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-[4-(2-methoxyethyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-[4-(2-methoxyethyl)piperazin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.987387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.93634266
• LogD (pH = 7.4): 0.6989818
• Log P: 0.8943498
• 摩尔折射率: 99.9292 cm^3
• 极化性: 37.818237 Å^3
• 极化表面积: 66.4 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: 1
• Log P: 1.25
• LOG S: -2.87
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4