4-(furan-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 410586
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: N1(C(=O)c2cocc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1ccoc1
• InChI: InChI=1S/C26H28N2O5/c1-31-23-9-5-8-21(14-23)18-33-24-15-27(12-10-20-6-3-2-4-7-20)25(29)17-28(16-24)26(30)22-11-13-32-19-22/h2-9,11,13-14,19,24H,10,12,15-18H2,1H3
• InChIKey: JKNGIXCPUWLWKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(furan-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 4-(3-furoyl)-6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.432623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9510794
• LogD (pH = 7.4): 2.9510794
• Log P: 2.9510794
• 摩尔折射率: 124.3315 cm^3
• 极化性: 47.64536 Å^3
• 极化表面积: 72.22 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: 5
• 质子供体: 0
• Log P: 4.52
• LOG S: -2.92
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 7