1-(furan-2-carbonyl)-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane

• ChemBase编号: 862040
• 分子式: C18H21N7O3
• 平均质量: 383.40444
• 单一同位素质量: 383.17058757
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(C(=O)c3occc3)CCC1)non2
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C18H21N7O3/c26-18(13-5-3-12-27-13)25-9-4-8-24(10-11-25)17-16(23-6-1-2-7-23)19-14-15(20-17)22-28-21-14/h3,5,12H,1-2,4,6-11H2
• InChIKey: KJPIOASIAOEMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane
• 别名: 5-[4-(2-furoyl)-1,4-diazepan-1-yl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3971277
• LogD (pH = 7.4): 1.3971277
• Log P: 1.3971277
• 摩尔折射率: 106.2399 cm^3
• 极化性: 36.711 Å^3
• 极化表面积: 104.63 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: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.15
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 3