4-({5-[(5-propylfuran-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,4-oxazepane

• ChemBase编号: 793862
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c12n(nc(c1)CN1CCCOCC1)CCCN(C2)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCCn2c(C1)cc(n2)CN1CCOCCC1
• InChI: InChI=1S/C21H32N4O2/c1-2-5-20-6-7-21(27-20)17-24-8-3-10-25-19(16-24)14-18(22-25)15-23-9-4-12-26-13-11-23/h6-7,14H,2-5,8-13,15-17H2,1H3
• InChIKey: ACRRYRZXTSQXTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(5-propylfuran-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,4-oxazepane
• IUPAC传统名: 4-({5-[(5-propylfuran-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,4-oxazepane
• 别名: 2-(1,4-oxazepan-4-ylmethyl)-5-[(5-propyl-2-furyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62893367
• LogD (pH = 7.4): 1.7013818
• Log P: 1.9666387
• 摩尔折射率: 119.5166 cm^3
• 极化性: 41.497673 Å^3
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.98
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 6