methyl 4-{5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate

• ChemBase编号: 460437
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(noc1CN1CCN(c2ccccc2)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-28-22(27)18-10-8-17(9-11-18)21-23-20(29-24-21)16-25-12-5-13-26(15-14-25)19-6-3-2-4-7-19/h2-4,6-11H,5,12-16H2,1H3
• InChIKey: URWYXRNENVTNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• IUPAC传统名: methyl 4-{5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• 别名: methyl 4-{5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1727226
• LogD (pH = 7.4): 3.826925
• Log P: 4.1994734
• 摩尔折射率: 123.3942 cm^3
• 极化性: 42.71662 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 3.3
• LOG S: -3.6
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5