methyl 4-(4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 399623
• 分子式: C25H25FN4O3
• 平均质量: 448.4894032
• 单一同位素质量: 448.1910689
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(oc2C)c2ccc(C(=O)OC)cc2)CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C25H25FN4O3/c1-15-21(29-24(33-15)16-6-8-17(9-7-16)25(31)32-2)14-30-12-4-3-5-22(30)23-27-19-11-10-18(26)13-20(19)28-23/h6-11,13,22H,3-5,12,14H2,1-2H3,(H,27,28)
• InChIKey: UFNIMQGMHSYVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• Log P: 4.4547367
• 摩尔折射率: 132.0183 cm^3
• 极化性: 48.171677 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.4772625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.613823
• LogD (pH = 7.4): 4.42313

Provided by Chembridge

• Log P: 4.57
• LOG S: -6.02
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1