1-benzyl-6-hydroxy-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 385175
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N1(C(=O)CN(Cc2oc(cc2)C)CC(C1)O)Cc1ccccc1
• Canonical SMILES: OC1CN(Cc2ccc(o2)C)CC(=O)N(C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O3/c1-14-7-8-17(23-14)12-19-10-16(21)11-20(18(22)13-19)9-15-5-3-2-4-6-15/h2-8,16,21H,9-13H2,1H3
• InChIKey: PAEXYZYXDDTYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-6-hydroxy-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-6-hydroxy-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one
• 别名: 1-benzyl-6-hydroxy-4-[(5-methyl-2-furyl)methyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.4950485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1402464
• LogD (pH = 7.4): 1.1594771
• Log P: 1.2154566
• 摩尔折射率: 88.4476 cm^3
• 极化性: 34.065002 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -1.58
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4