4-benzyl-1-(2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 660498
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c([nH]c(cc1=O)C)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C22H27N3O3/c1-4-18-14-24(22(28)21-16(3)23-15(2)12-19(21)26)11-10-20(27)25(18)13-17-8-6-5-7-9-17/h5-9,12,18H,4,10-11,13-14H2,1-3H3,(H,23,26)
• InChIKey: KXDVIKGLPJMMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-[(2,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yl)carbonyl]-3-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 11.782974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.753
• LogD (pH = 7.4): 1.7529837
• Log P: 1.7530009
• 摩尔折射率: 110.9305 cm^3
• 极化性: 41.478024 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: 1.31
• LOG S: -3.1
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4