6-(benzyloxy)-1-cyclohexyl-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1,4-diazepan-2-one

• ChemBase编号: 379913
• 分子式: C29H36N4O4
• 平均质量: 504.62054
• 单一同位素质量: 504.27365565
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C29H36N4O4/c1-21-12-13-23(16-26(21)32-15-14-30-29(32)36)28(35)31-17-25(37-20-22-8-4-2-5-9-22)18-33(27(34)19-31)24-10-6-3-7-11-24/h2,4-5,8-9,12-13,16,24-25H,3,6-7,10-11,14-15,17-20H2,1H3,(H,30,36)
• InChIKey: LJDVVCWWMNLSAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 15.583982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0884447
• LogD (pH = 7.4): 3.0884447
• Log P: 3.0884447
• 摩尔折射率: 141.626 cm^3
• 极化性: 54.19431 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.12
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6