2-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 529132
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12nc(oc1ncnc2NCC1Cc2c(OC1)c(OC)ccc2)CC
• Canonical SMILES: CCc1oc2c(n1)c(NCC1COc3c(C1)cccc3OC)ncn2
• InChI: InChI=1S/C18H20N4O3/c1-3-14-22-15-17(20-10-21-18(15)25-14)19-8-11-7-12-5-4-6-13(23-2)16(12)24-9-11/h4-6,10-11H,3,7-9H2,1-2H3,(H,19,20,21)
• InChIKey: VJTAIWVPPWQYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2-ethyl-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.29373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2851737
• LogD (pH = 7.4): 2.2854385
• Log P: 2.2854419
• 摩尔折射率: 93.8501 cm^3
• 极化性: 35.496326 Å^3
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.01
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5