N-[3-(4-{[2-(1H-1,3-benzodiazol-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 366752
• 分子式: C26H23N5O4
• 平均质量: 469.49192
• 单一同位素质量: 469.17500424
• SMILES: n1c(oc(c1CNC(=O)Cn1cnc2c1cccc2)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C(Cn1cnc2c1cccc2)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C26H23N5O4/c1-16-20(10-11-34-16)25(33)29-19-7-5-6-18(12-19)26-30-22(17(2)35-26)13-27-24(32)14-31-15-28-21-8-3-4-9-23(21)31/h3-12,15H,13-14H2,1-2H3,(H,27,32)(H,29,33)
• InChIKey: KQZOCWQBKSOQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(1H-1,3-benzodiazol-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[3-(4-{[2-(1,3-benzodiazol-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methylfuran-3-carboxamide
• 别名: N-[3-(4-{[(1H-benzimidazol-1-ylacetyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 11.790636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.506343
• LogD (pH = 7.4): 2.7763255
• Log P: 2.7817564
• 摩尔折射率: 140.9164 cm^3
• 极化性: 50.230804 Å^3
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.38
• LOG S: -6.38
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 7