5-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 380975
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C19H19N3O3/c1-12-17(10-15(11-20)18(23)21-12)19(24)22-7-5-13-3-4-16(25-2)9-14(13)6-8-22/h3-4,9-10H,5-8H2,1-2H3,(H,21,23)
• InChIKey: RSZLYLJNGAJYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 6.875213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9857578
• LogD (pH = 7.4): 0.5037631
• Log P: 1.0016081
• 摩尔折射率: 95.6732 cm^3
• 极化性: 35.274117 Å^3
• 极化表面积: 82.43 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.87
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 2