N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 610357
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c12c(onc2C)ncnc1NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H16N4O4/c1-9-14-15(18-8-19-16(14)24-20-9)17-7-10-5-12-13(6-11(10)21-2)23-4-3-22-12/h5-6,8H,3-4,7H2,1-2H3,(H,17,18,19)
• InChIKey: WLBCSTQVYQVXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.052052
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0745804
• LogD (pH = 7.4): 1.079103
• Log P: 1.079161
• 摩尔折射率: 87.5766 cm^3
• 极化性: 32.606335 Å^3
• 极化表面积: 91.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.64
• 极化表面积: 91.53 Å^2
• 可自由旋转的化学键: 4