1-ethyl-3-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 511222
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O2/c1-3-24-15(2)5-10-18(20(24)26)19(25)23-12-4-11-22(13-14-23)17-8-6-16(21)7-9-17/h5-10H,3-4,11-14H2,1-2H3
• InChIKey: NKKGFCZWJDUFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-6-methylpyridin-2-one
• 别名: 1-ethyl-3-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.944282
• LogD (pH = 7.4): 1.9676663
• Log P: 1.9679728
• 摩尔折射率: 102.83 cm^3
• 极化性: 37.398434 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: 1.74
• LOG S: -3.29
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3