6-{[2-(2-oxoimidazolidin-1-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: 772994
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C17H19N5O3/c23-15-12-9-11-3-1-2-4-14(11)25-10-13(12)20-16(21-15)18-5-7-22-8-6-19-17(22)24/h1-4H,5-10H2,(H,19,24)(H2,18,20,21,23)
• InChIKey: FPBUPBZOSDYGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(2-oxoimidazolidin-1-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-(2-oxoimidazolidin-1-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-(2-oxoimidazolidin-1-yl)ethyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.019111
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.08231529
• LogD (pH = 7.4): -0.06328113
• Log P: -0.0537173
• 摩尔折射率: 91.4356 cm^3
• 极化性: 34.30552 Å^3
• 极化表面积: 95.06 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: 4
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.59
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4