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

• ChemBase编号: 682594
• 分子式: C21H22N4O5
• 平均质量: 410.42318
• 单一同位素质量: 410.15901982
• SMILES: n1c(noc1CN1CCN(C(=O)c2occc2)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H22N4O5/c1-28-21(27)16-7-5-15(6-8-16)19-22-18(30-23-19)14-24-9-3-10-25(12-11-24)20(26)17-4-2-13-29-17/h2,4-8,13H,3,9-12,14H2,1H3
• InChIKey: CGJYSVUVBYUXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[4-(2-furoyl)-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): 1.6496222
• LogD (pH = 7.4): 2.2828426
• Log P: 2.3015118
• 摩尔折射率: 120.2283 cm^3
• 极化性: 41.34241 Å^3
• 极化表面积: 101.91 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: 8
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.27
• 极化表面积: 101.91 Å^2
• 可自由旋转的化学键: 5