2-methyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 450817
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-17-15-20(25)19(16-22-17)21(26)24-12-6-11-23(13-14-24)10-5-9-18-7-3-2-4-8-18/h2-4,7-8,15-16H,5-6,9-14H2,1H3,(H,22,25)
• InChIKey: HQPHTPWHXXGMSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-methyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-4-one
• 别名: 2-methyl-5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29347715
• LogD (pH = 7.4): 1.4550092
• Log P: 2.0682592
• 摩尔折射率: 106.0095 cm^3
• 极化性: 39.880478 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.05
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5