6-{[2-(1-ethylpiperidin-4-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 776737
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C21H28N4O2/c1-2-25-11-8-15(9-12-25)7-10-22-21-23-18-14-27-19-6-4-3-5-16(19)13-17(18)20(26)24-21/h3-6,15H,2,7-14H2,1H3,(H2,22,23,24,26)
• InChIKey: KCLWWQUNNXMHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(1-ethylpiperidin-4-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-{[2-(1-ethylpiperidin-4-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-{[2-(1-ethylpiperidin-4-yl)ethyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.928374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2376815
• LogD (pH = 7.4): 0.032259446
• Log P: 1.2837354
• 摩尔折射率: 107.2366 cm^3
• 极化性: 40.795647 Å^3
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5