1-{2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 718426
• 分子式: C18H18F3N3O4
• 平均质量: 397.3484296
• 单一同位素质量: 397.12494073
• SMILES: c1(c(=O)n(CC(=O)N2CCN(C(=O)c3cocc3)CCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccoc1)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O4/c19-18(20,21)14-3-1-5-24(17(14)27)11-15(25)22-6-2-7-23(9-8-22)16(26)13-4-10-28-12-13/h1,3-5,10,12H,2,6-9,11H2
• InChIKey: DJLYPJUNGIBDLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[4-(3-furoyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.281439
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24730195
• LogD (pH = 7.4): 0.24730198
• Log P: 0.247302
• 摩尔折射率: 94.3024 cm^3
• 极化性: 33.986015 Å^3
• 极化表面积: 74.07 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.88
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 4