N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 555318
• 分子式: C25H24FN5O3S
• 平均质量: 493.5531632
• 单一同位素质量: 493.15838887
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCC2Oc3c(c4nc(ncc4)SC)cc(cc3C2)F)ccc1C
• Canonical SMILES: CSc1nccc(n1)c1cc(F)cc2c1OC(C2)CNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C25H24FN5O3S/c1-14-3-4-15(11-21(14)31-8-7-28-25(31)33)23(32)29-13-18-10-16-9-17(26)12-19(22(16)34-18)20-5-6-27-24(30-20)35-2/h3-6,9,11-12,18H,7-8,10,13H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: NCENLWKNPPIEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-({5-fluoro-7-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.797933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6842465
• LogD (pH = 7.4): 3.68434
• Log P: 3.6843412
• 摩尔折射率: 132.5394 cm^3
• 极化性: 50.875275 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.47
• LOG S: -7.16
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5