4-benzyl-3-ethyl-1-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 374352
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(=O)cc([nH]c1)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C21H25N3O3/c1-3-17-14-23(21(27)18-12-22-15(2)11-19(18)25)10-9-20(26)24(17)13-16-7-5-4-6-8-16/h4-8,11-12,17H,3,9-10,13-14H2,1-2H3,(H,22,25)
• InChIKey: KKUNSSJBQCSYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(6-methyl-4-oxo-1,4-dihydropyridin-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.123346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5509276
• LogD (pH = 7.4): 1.5509202
• Log P: 1.5509281
• 摩尔折射率: 105.1114 cm^3
• 极化性: 39.638268 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.49
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4