6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 544759
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(Cc2oc(cc2)CO)C1)CC(C)C
• Canonical SMILES: OCc1ccc(o1)CN1CC(OCc2c(C)noc2C)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C21H31N3O5/c1-14(2)7-24-10-19(27-13-20-15(3)22-29-16(20)4)9-23(11-21(24)26)8-17-5-6-18(12-25)28-17/h5-6,14,19,25H,7-13H2,1-4H3
• InChIKey: YWRCORAGVIKUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-4-{[5-(hydroxymethyl)-2-furyl]methyl}-1-isobutyl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.726004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12044751
• LogD (pH = 7.4): 0.73388606
• Log P: 0.7514532
• 摩尔折射率: 109.6699 cm^3
• 极化性: 41.76007 Å^3
• 极化表面积: 92.18 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: 7
• 质子供体: 1
• Log P: 2.4
• LOG S: -1.92
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 7