1-(furan-3-carbonyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepane

• ChemBase编号: 817636
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c12c(N3CCN(C(=O)c4cocc4)CCC3)ncnc1onc2C
• Canonical SMILES: O=C(c1ccoc1)N1CCCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H17N5O3/c1-11-13-14(17-10-18-15(13)24-19-11)20-4-2-5-21(7-6-20)16(22)12-3-8-23-9-12/h3,8-10H,2,4-7H2,1H3
• InChIKey: IWEYRZRZAKOVQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-(furan-3-carbonyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepane
• 别名: 4-[4-(3-furoyl)-1,4-diazepan-1-yl]-3-methylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75922
• LogD (pH = 7.4): 0.7628396
• Log P: 0.762886
• 摩尔折射率: 88.1488 cm^3
• 极化性: 32.145214 Å^3
• 极化表面积: 88.5 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: 6
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.9
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 2