7-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 671147
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H17ClN4O3/c1-10-16(17(23-27-10)12-5-3-4-6-14(12)20)19(26)24-8-7-13-15(9-24)21-11(2)22-18(13)25/h3-6H,7-9H2,1-2H3,(H,21,22,25)
• InChIKey: RQLBLSPVURHAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.559064
• LogD (pH = 7.4): 1.553392
• Log P: 1.5591388
• 摩尔折射率: 102.1672 cm^3
• 极化性: 38.75547 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: 0.51
• LOG S: -2.44
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2