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

• ChemBase编号: 738157
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CC(N(C(=O)CC1)Cc1ccccc1)CC)c1c(nccc1)O
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cccnc1O
• InChI: InChI=1S/C20H23N3O3/c1-2-16-14-22(20(26)17-9-6-11-21-19(17)25)12-10-18(24)23(16)13-15-7-4-3-5-8-15/h3-9,11,16H,2,10,12-14H2,1H3,(H,21,25)
• InChIKey: BCDXMOMIXNFKDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.016397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8418775
• LogD (pH = 7.4): 2.8408744
• Log P: 2.8419092
• 摩尔折射率: 99.0533 cm^3
• 极化性: 37.685143 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: 0.66
• LOG S: -2.34
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4