N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide

• ChemBase编号: 324127
• 分子式: C25H24FN5O2
• 平均质量: 445.4887632
• 单一同位素质量: 445.19140325
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)CCc2nc3c([nH]2)ccc(c3)F)nc(cc(n1)C)C
• Canonical SMILES: O=C(CCc1nc2c([nH]1)ccc(c2)F)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C25H24FN5O2/c1-14-10-15(2)29-25(28-14)19-5-3-4-16-11-18(33-24(16)19)13-27-23(32)9-8-22-30-20-7-6-17(26)12-21(20)31-22/h3-7,10,12,18H,8-9,11,13H2,1-2H3,(H,27,32)(H,30,31)
• InChIKey: XTUDDPBBCOUJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(5-fluoro-1H-benzimidazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.900348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1720455
• LogD (pH = 7.4): 3.4070253
• Log P: 3.4111276
• 摩尔折射率: 132.0282 cm^3
• 极化性: 48.104805 Å^3
• 极化表面积: 92.79 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: 3.46
• LOG S: -6.51
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6