methyl 5-[3-(1,2-oxazinan-2-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 553604
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(nn2c(c1)CN(C(=O)CCN1OCCCC1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C16H24N4O4/c1-23-16(22)14-11-13-12-18(6-4-8-20(13)17-14)15(21)5-9-19-7-2-3-10-24-19/h11H,2-10,12H2,1H3
• InChIKey: JMZAOPOFFGLULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(1,2-oxazinan-2-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(1,2-oxazinan-2-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[3-(1,2-oxazinan-2-yl)propanoyl]-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): -0.28610325
• LogD (pH = 7.4): -0.28547412
• Log P: -0.2854661
• 摩尔折射率: 98.8241 cm^3
• 极化性: 33.87115 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: 0.48
• LOG S: -2.07
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5