6-(benzyloxy)-1-cyclohexyl-4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-2-one

• ChemBase编号: 595246
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C25H32N2O5/c1-30-18-21-12-13-23(32-21)25(29)26-14-22(31-17-19-8-4-2-5-9-19)15-27(24(28)16-26)20-10-6-3-7-11-20/h2,4-5,8-9,12-13,20,22H,3,6-7,10-11,14-18H2,1H3
• InChIKey: WDGUERXPKUPBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-[5-(methoxymethyl)-2-furoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.399351
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6106658
• LogD (pH = 7.4): 2.6106658
• Log P: 2.6106658
• 摩尔折射率: 120.837 cm^3
• 极化性: 46.55938 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.58
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6