6-(3-oxopiperazin-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: 721286
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C16H16N4O3/c21-14-8-20(6-5-17-14)16-18-12-9-23-13-4-2-1-3-10(13)7-11(12)15(22)19-16/h1-4H,5-9H2,(H,17,21)(H,18,19,22)
• InChIKey: IHQVMLVSBSBUHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.95964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.03733337
• LogD (pH = 7.4): -0.043208826
• Log P: -0.032693867
• 摩尔折射率: 83.6701 cm^3
• 极化性: 31.319899 Å^3
• 极化表面积: 83.03 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: 2
• Log P: -0.51
• LOG S: -2.35
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 1