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

• ChemBase编号: 649147
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1noc(c1CO)C
• InChI: InChI=1S/C20H25N3O4/c1-3-16-12-22(20(26)19-17(13-24)14(2)27-21-19)10-9-18(25)23(16)11-15-7-5-4-6-8-15/h4-8,16,24H,3,9-13H2,1-2H3
• InChIKey: XMOPGELLOTZQNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.636693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3012966
• LogD (pH = 7.4): 1.3012965
• Log P: 1.3012967
• 摩尔折射率: 101.9514 cm^3
• 极化性: 38.221714 Å^3
• 极化表面积: 86.88 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: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.88
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5