14-(1-benzofuran-2-yl)-5-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 676538
• 分子式: C20H17N3O2
• 平均质量: 331.36788
• 单一同位素质量: 331.1320768
• SMILES: c12n3c(nc1CNC(=O)CC2c1oc2c(c1)cccc2)cc(cc3)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3c(o1)cccc3)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C20H17N3O2/c1-12-6-7-23-18(8-12)22-15-11-21-19(24)10-14(20(15)23)17-9-13-4-2-3-5-16(13)25-17/h2-9,14H,10-11H2,1H3,(H,21,24)
• InChIKey: QRDVIZQECWPBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(1-benzofuran-2-yl)-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(1-benzofuran-2-yl)-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(1-benzofuran-2-yl)-9-methyl-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.929326
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4715014
• LogD (pH = 7.4): 1.8250628
• Log P: 1.8323647
• 摩尔折射率: 95.0094 cm^3
• 极化性: 36.8614 Å^3
• 极化表面积: 59.54 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.65
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 1