7-{[2-methyl-5-(1,2-oxazol-5-yl)furan-3-yl]sulfonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 360712
• 分子式: C15H14N4O5S
• 平均质量: 362.36046
• 单一同位素质量: 362.06849057
• SMILES: S(=O)(=O)(c1cc(oc1C)c1oncc1)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: Cc1oc(cc1S(=O)(=O)N1CCc2c(C1)nc[nH]c2=O)c1ccno1
• InChI: InChI=1S/C15H14N4O5S/c1-9-14(6-13(23-9)12-2-4-18-24-12)25(21,22)19-5-3-10-11(7-19)16-8-17-15(10)20/h2,4,6,8H,3,5,7H2,1H3,(H,16,17,20)
• InChIKey: NSXUVBFOPBIKSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-methyl-5-(1,2-oxazol-5-yl)furan-3-yl]sulfonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-methyl-5-(1,2-oxazol-5-yl)furan-3-ylsulfonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-isoxazol-5-yl-2-methyl-3-furyl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.364621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74387085
• LogD (pH = 7.4): -0.7479659
• Log P: -0.7438167
• 摩尔折射率: 88.5918 cm^3
• 极化性: 34.44985 Å^3
• 极化表面积: 118.01 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: 7
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.41
• 极化表面积: 122.3 Å^2
• 可自由旋转的化学键: 2