4-benzyl-3-ethyl-1-[5-(hydroxymethyl)furan-2-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 392408
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)CCN(C(=O)c2oc(cc2)CO)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(o1)CO
• InChI: InChI=1S/C20H24N2O4/c1-2-16-13-21(20(25)18-9-8-17(14-23)26-18)11-10-19(24)22(16)12-15-6-4-3-5-7-15/h3-9,16,23H,2,10-14H2,1H3
• InChIKey: JKNQFSKOLXKSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[5-(hydroxymethyl)furan-2-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[5-(hydroxymethyl)furan-2-carbonyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[5-(hydroxymethyl)-2-furoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.640875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3315873
• LogD (pH = 7.4): 1.3315872
• Log P: 1.3315874
• 摩尔折射率: 98.0001 cm^3
• 极化性: 37.3154 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.86
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5