6-{[2-oxo-2-(pyrrolidin-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: 549478
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H20N4O3/c23-16(22-7-3-4-8-22)10-19-18-20-14-11-25-15-6-2-1-5-12(15)9-13(14)17(24)21-18/h1-2,5-6H,3-4,7-11H2,(H2,19,20,21,24)
• InChIKey: HQPPTVHPKJBZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-oxo-2-(pyrrolidin-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-oxo-2-(pyrrolidin-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-oxo-2-pyrrolidin-1-ylethyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.004709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.500602
• LogD (pH = 7.4): 0.49681386
• Log P: 0.5063285
• 摩尔折射率: 92.7821 cm^3
• 极化性: 34.98641 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.94
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3