1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 642663
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: N1(C(=O)CN2Cc3c([nH]cn3)CC2)c2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H18N4O2/c21-16(10-19-6-5-12-13(9-19)18-11-17-12)20-7-8-22-15-4-2-1-3-14(15)20/h1-4,11H,5-10H2,(H,17,18)
• InChIKey: VGHPMIFMCXYVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: 4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylacetyl)-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• Acid pKa: 13.044198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79804564
• LogD (pH = 7.4): -0.007703777
• Log P: 0.05598768
• 摩尔折射率: 82.3028 cm^3
• 极化性: 31.497414 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.62
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2