methyl 5-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 707624
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nn2c(c1)CN(CCn1c(=O)oc3c1cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H20N4O4/c1-25-17(23)14-11-13-12-20(7-4-8-22(13)19-14)9-10-21-15-5-2-3-6-16(15)26-18(21)24/h2-3,5-6,11H,4,7-10,12H2,1H3
• InChIKey: KWTTZYIDHCZECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.052358717
• LogD (pH = 7.4): 1.2685033
• Log P: 1.3644336
• 摩尔折射率: 105.3424 cm^3
• 极化性: 35.96101 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.2
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5