6-(4-acetyl-1,4-diazepan-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: 555586
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H22N4O3/c1-13(24)22-7-4-8-23(10-9-22)19-20-16-12-26-17-6-3-2-5-14(17)11-15(16)18(25)21-19/h2-3,5-6H,4,7-12H2,1H3,(H,20,21,25)
• InChIKey: HPMKQXDSNDGDIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-acetyl-1,4-diazepan-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-acetyl-1,4-diazepan-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-acetyl-1,4-diazepan-1-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.97571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33623642
• LogD (pH = 7.4): 0.3673559
• Log P: 0.37808797
• 摩尔折射率: 98.0223 cm^3
• 极化性: 36.821423 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.89
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 1