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

• ChemBase编号: 720235
• 分子式: C23H25FN4O3
• 平均质量: 424.4680032
• 单一同位素质量: 424.1910689
• SMILES: n1c(noc1CN1CCN(Cc2cc(F)ccc2)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O3/c1-30-23(29)19-8-6-18(7-9-19)22-25-21(31-26-22)16-28-11-3-10-27(12-13-28)15-17-4-2-5-20(24)14-17/h2,4-9,14H,3,10-13,15-16H2,1H3
• InChIKey: BWFIFTDHKQQZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-(5-{[4-(3-fluorobenzyl)-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): 1.621938
• LogD (pH = 7.4): 3.4008176
• Log P: 4.0760207
• 摩尔折射率: 127.7247 cm^3
• 极化性: 44.605988 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.71
• LOG S: -2.78
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6