6-{[3-(3-oxopiperazin-1-yl)propyl]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: 498435
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H23N5O3/c25-17-11-24(9-7-20-17)8-3-6-21-19-22-15-12-27-16-5-2-1-4-13(16)10-14(15)18(26)23-19/h1-2,4-5H,3,6-12H2,(H,20,25)(H2,21,22,23,26)
• InChIKey: XZMWOAPXUVBDBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.023452
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4959437
• LogD (pH = 7.4): -0.30889103
• Log P: -0.21606568
• 摩尔折射率: 101.2599 cm^3
• 极化性: 38.350704 Å^3
• 极化表面积: 95.06 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: 5
• 质子供体: 3
• Log P: -0.11
• LOG S: -3.11
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5