4-benzyl-3-ethyl-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 480674
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)CCN(CC1CC)Cc1oc(cc1)CO)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1ccc(o1)CO
• InChI: InChI=1S/C20H26N2O3/c1-2-17-13-21(14-18-8-9-19(15-23)25-18)11-10-20(24)22(17)12-16-6-4-3-5-7-16/h3-9,17,23H,2,10-15H2,1H3
• InChIKey: NKOOKCLKWKYZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-{[5-(hydroxymethyl)-2-furyl]methyl}-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• LOG S: -3.29
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.86

JChem

• 摩尔折射率: 97.671 cm^3
• 极化性: 37.816574 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.726011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07019251
• LogD (pH = 7.4): 1.5887694
• Log P: 1.9749918