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

• ChemBase编号: 423608
• 分子式: C24H23FN4O3
• 平均质量: 434.4628232
• 单一同位素质量: 434.17541884
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(oc2C)c2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C24H23FN4O3/c1-14-20(28-23(32-14)15-5-7-16(8-6-15)24(30)31-2)13-29-11-3-4-21(29)22-26-18-10-9-17(25)12-19(18)27-22/h5-10,12,21H,3-4,11,13H2,1-2H3,(H,26,27)
• InChIKey: ZLSYQRMEDGRMAJ-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)pyrrolidin-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)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• Acid pKa: 11.477245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.065498
• LogD (pH = 7.4): 3.9690418
• Log P: 4.010168
• 摩尔折射率: 127.4173 cm^3
• 极化性: 46.33146 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.84
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5