3-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 462946
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1(c(=O)oc(c1C)C)CC1Oc2c(c(nc(n2)C)C)C1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)Cn1c(=O)oc(c1C)C
• InChI: InChI=1S/C14H17N3O3/c1-7-12-5-11(20-13(12)16-10(4)15-7)6-17-8(2)9(3)19-14(17)18/h11H,5-6H2,1-4H3
• InChIKey: HSQGZEZTNBVCGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-4,5-dimethyl-1,3-oxazol-2-one
• 别名: 3-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-4,5-dimethyl-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9056578
• LogD (pH = 7.4): 1.9513173
• Log P: 1.9519318
• 摩尔折射率: 74.6554 cm^3
• 极化性: 27.728254 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 1.73
• LOG S: -2.69
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2