4-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

• ChemBase编号: 702568
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(C(=O)N2C(c3c(NC(=O)C2)cccc3)c2ccccc2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C1Nc2ccccc2C(N(C1)C(=O)c1cc(C)c([nH]c1=O)C)c1ccccc1
• InChI: InChI=1S/C23H21N3O3/c1-14-12-18(22(28)24-15(14)2)23(29)26-13-20(27)25-19-11-7-6-10-17(19)21(26)16-8-4-3-5-9-16/h3-12,21H,13H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: VRCSHLWFXLKSMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
• IUPAC传统名: 4-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
• 别名: 4-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

理论计算性质

JChem

• Acid pKa: 10.997554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1376998
• LogD (pH = 7.4): 2.137604
• Log P: 2.1377013
• 摩尔折射率: 113.0356 cm^3
• 极化性: 41.844162 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.38
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 2