6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-[3-(pyrazin-2-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 769947
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: N1(C(=O)CN(C(=O)CCc2nccnc2)CC(C1)OCc1ccccc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccc2)CN(C(=O)C1)CC1CCOCC1)CCc1cnccn1
• InChI: InChI=1S/C25H32N4O4/c30-24(7-6-22-14-26-10-11-27-22)29-17-23(33-19-21-4-2-1-3-5-21)16-28(25(31)18-29)15-20-8-12-32-13-9-20/h1-5,10-11,14,20,23H,6-9,12-13,15-19H2
• InChIKey: FXYARFWDCKDGDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-[3-(pyrazin-2-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-[3-(pyrazin-2-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[3-(2-pyrazinyl)propanoyl]-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.445934
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.24045828
• LogD (pH = 7.4): 0.24046275
• Log P: 0.2404628
• 摩尔折射率: 123.1956 cm^3
• 极化性: 48.10989 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -1.66
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8