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

• ChemBase编号: 405993
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: n1c(noc1CN1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C21H31FN4O/c1-15(2)19-13-25(14-20-23-21(16(3)4)24-27-20)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: MNJOJZDWXXYSFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(3-isopropyl-1,2,4-oxadiazol-5-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): 1.5057313
• LogD (pH = 7.4): 3.2543468
• Log P: 4.6474476
• 摩尔折射率: 107.5285 cm^3
• 极化性: 40.86387 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