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

• ChemBase编号: 555053
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1c(noc1CN1CCC(c2ccccc2)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-28-23(27)20-11-9-19(10-12-20)22-24-21(29-25-22)16-26-14-5-8-18(13-15-26)17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-16H2,1H3
• InChIKey: MGOVNKGGZQRTCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3131783
• LogD (pH = 7.4): 4.104263
• Log P: 4.9834423
• 摩尔折射率: 123.3668 cm^3
• 极化性: 43.340366 Å^3
• 极化表面积: 68.46 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: 4.56
• LOG S: -4.51
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5