7-(5-phenyl-1,2-oxazole-3-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 541773
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCc2c(=O)[nH]cnc2CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C18H16N4O3/c23-17-13-6-8-22(9-7-14(13)19-11-20-17)18(24)15-10-16(25-21-15)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,19,20,23)
• InChIKey: SZYIKACUSVAXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-phenyl-1,2-oxazole-3-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(5-phenyl-1,2-oxazole-3-carbonyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(5-phenyl-3-isoxazolyl)carbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.374113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6867336
• LogD (pH = 7.4): 0.6827348
• Log P: 0.68679494
• 摩尔折射率: 92.4651 cm^3
• 极化性: 35.08819 Å^3
• 极化表面积: 87.8 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: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.77
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2