3-[1-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 574548
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H27N5O3/c24-17(3-2-14-12-16-13-19-6-1-7-23(16)20-14)21-8-4-15(5-9-21)22-10-11-26-18(22)25/h12,15,19H,1-11,13H2
• InChIKey: RVISWUBAUFWMJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-{1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8298364
• LogD (pH = 7.4): -2.2084103
• Log P: -0.9340003
• 摩尔折射率: 107.4606 cm^3
• 极化性: 37.178425 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.56
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4