N-methyl-5-[({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)methyl]furan-2-carboxamide

• ChemBase编号: 687801
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H18N4O4/c1-20-18(25)16-7-6-12(27-16)9-21-19-22-14-10-26-15-5-3-2-4-11(15)8-13(14)17(24)23-19/h2-7H,8-10H2,1H3,(H,20,25)(H2,21,22,23,24)
• InChIKey: GTOMHXLMUPNMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)methyl]furan-2-carboxamide
• 别名: N-methyl-5-{[(4-oxo-3,4,5,11-tetrahydro[1]benzoxepino[3,4-d]pyrimidin-2-yl)amino]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 9.00875
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.75564796
• LogD (pH = 7.4): 0.75175005
• Log P: 0.7611755
• 摩尔折射率: 98.397 cm^3
• 极化性: 36.46878 Å^3
• 极化表面积: 104.96 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: 5
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.78
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 4