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

• ChemBase编号: 671703
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: n1c(oc(n1)CN1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C21H31FN4O/c1-15(2)19-13-25(14-20-23-24-21(27-20)16(3)4)10-5-11-26(19)12-17-6-8-18(22)9-7-17/h6-9,15-16,19H,5,10-14H2,1-4H3
• InChIKey: LXXHALZVKPMFSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30047214
• LogD (pH = 7.4): 1.9952475
• Log P: 3.4141603
• 摩尔折射率: 107.6543 cm^3
• 极化性: 40.86405 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.19
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6