4-benzyl-3-ethyl-1-(5-hydroxypyridine-2-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 351342
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CCN(C(=O)c2ncc(cc2)O)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(cn1)O
• InChI: InChI=1S/C20H23N3O3/c1-2-16-14-22(20(26)18-9-8-17(24)12-21-18)11-10-19(25)23(16)13-15-6-4-3-5-7-15/h3-9,12,16,24H,2,10-11,13-14H2,1H3
• InChIKey: DIDKJWJUPNYINL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.821859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9812645
• LogD (pH = 7.4): 1.8471246
• Log P: 1.983302
• 摩尔折射率: 98.3678 cm^3
• 极化性: 37.685127 Å^3
• 极化表面积: 73.74 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: 1.86
• LOG S: -3.37
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4