1-ethyl-4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 638406
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(C(=O)N2CCN(Cc3ccc(F)cc3)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O2/c1-2-23-11-8-17(14-19(23)25)20(26)24-10-3-9-22(12-13-24)15-16-4-6-18(21)7-5-16/h4-8,11,14H,2-3,9-10,12-13,15H2,1H3
• InChIKey: WEXILXUMEFGYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyridin-2-one
• 别名: 1-ethyl-4-{[4-(4-fluorobenzyl)-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): -0.4330035
• LogD (pH = 7.4): 1.1536912
• Log P: 1.4470637
• 摩尔折射率: 101.0499 cm^3
• 极化性: 37.77348 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.22
• LOG S: -2.85
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4