4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 426107
• 分子式: C25H37N5O3
• 平均质量: 455.59298
• 单一同位素质量: 455.28964007
• SMILES: N1(C(=O)CN(Cc2nc([nH]c2)CCCC)CC(C1)OCc1ccncc1)CC1CCOCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC(OCc2ccncc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C25H37N5O3/c1-2-3-4-24-27-13-22(28-24)15-29-16-23(33-19-21-5-9-26-10-6-21)17-30(25(31)18-29)14-20-7-11-32-12-8-20/h5-6,9-10,13,20,23H,2-4,7-8,11-12,14-19H2,1H3,(H,27,28)
• InChIKey: ZNRSTQOESLCUME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.286433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2536184
• LogD (pH = 7.4): 1.4005051
• Log P: 1.4786294
• 摩尔折射率: 127.497 cm^3
• 极化性: 49.72715 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.69
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 8