6-(benzyloxy)-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 771474
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: N1(C(=O)CN(Cc2oc(cc2)CO)CC(C1)OCc1ccccc1)CC1CCOCC1
• Canonical SMILES: OCc1ccc(o1)CN1CC(OCc2ccccc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C24H32N2O5/c27-17-22-7-6-21(31-22)13-25-14-23(30-18-20-4-2-1-3-5-20)15-26(24(28)16-25)12-19-8-10-29-11-9-19/h1-7,19,23,27H,8-18H2
• InChIKey: DTIODGKUQSNCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-{[5-(hydroxymethyl)-2-furyl]methyl}-1-(tetrahydro-2H-pyran-4-ylmethyl)-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): 0.3315884
• LogD (pH = 7.4): 1.1968174
• Log P: 1.23346
• 摩尔折射率: 118.036 cm^3
• 极化性: 45.852646 Å^3
• 极化表面积: 75.38 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: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.09
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 8