N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 727724
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(c(nc(n1)C)NC(c1cc3c(OCCCO3)cc1)C)c(no2)C
• Canonical SMILES: Cc1nc(NC(c2ccc3c(c2)OCCCO3)C)c2c(n1)onc2C
• InChI: InChI=1S/C18H20N4O3/c1-10(13-5-6-14-15(9-13)24-8-4-7-23-14)19-17-16-11(2)22-25-18(16)21-12(3)20-17/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,20,21)
• InChIKey: WZADDXSTARYFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.897673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.49439
• LogD (pH = 7.4): 2.4945383
• Log P: 2.4945402
• 摩尔折射率: 95.022 cm^3
• 极化性: 35.491516 Å^3
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.9
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 3