1-ethyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 598069
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-3-21-12-9-17(15-19(21)24)20(25)23-11-6-10-22(13-14-23)18-8-5-4-7-16(18)2/h4-5,7-9,12,15H,3,6,10-11,13-14H2,1-2H3
• InChIKey: JHWLIUAUULZZPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8577348
• LogD (pH = 7.4): 1.9825816
• Log P: 1.9844302
• 摩尔折射率: 101.7606 cm^3
• 极化性: 37.649258 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.97
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3