9-oxo-N-[3-(pyridin-3-yloxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 460784
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)NCCCOc1cccnc1
• InChI: InChI=1S/C20H19N3O3/c24-19-16-6-1-4-14-7-10-23(18(14)16)13-17(19)20(25)22-9-3-11-26-15-5-2-8-21-12-15/h1-2,4-6,8,12-13H,3,7,9-11H2,(H,22,25)
• InChIKey: UWNGQUGILIDBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-oxo-N-[3-(pyridin-3-yloxy)propyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: 9-oxo-N-[3-(pyridin-3-yloxy)propyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: 6-oxo-N-[3-(pyridin-3-yloxy)propyl]-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7595625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2462063
• LogD (pH = 7.4): 1.3150918
• Log P: 1.3160644
• 摩尔折射率: 98.617 cm^3
• 极化性: 36.90115 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.32
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6