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

• ChemBase编号: 568016
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H26N4O3/c1-16-22(28-24(32-16)18-7-9-19(10-8-18)25(30)31-2)15-29-13-11-17(12-14-29)23-26-20-5-3-4-6-21(20)27-23/h3-10,17H,11-15H2,1-2H3,(H,26,27)
• InChIKey: VMJOJBXVXFQTQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.38511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90028185
• LogD (pH = 7.4): 3.0647938
• Log P: 3.8448396
• 摩尔折射率: 132.2119 cm^3
• 极化性: 48.45116 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: 3.77
• LOG S: -6.18
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5